WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₆H₇N
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-287.599832911 Hartree
Dipole Moment	1.9637 Debye
Server	default (2750766)
CPU time	22.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	5.6201723	0.18746876881
b	2.5930341	0.08649430734
c	1.7743738	0.05918673911

Molecular Orbitals

Display Range		- / 119
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-14.33809 Hartree
2	A1	2	-10.22327 Hartree
3	A1	2	-10.17750 Hartree
4	B2	2	-10.17749 Hartree
5	B2	2	-10.17243 Hartree
6	A1	2	-10.17243 Hartree
7	A1	2	-10.16597 Hartree
8	A1	2	-0.91252 Hartree
9	A1	2	-0.82275 Hartree
10	B2	2	-0.73122 Hartree
11	A1	2	-0.71440 Hartree
12	B2	2	-0.60183 Hartree
13	A1	2	-0.59104 Hartree
14	A1	2	-0.51783 Hartree
15	B2	2	-0.51209 Hartree
16	A1	2	-0.47126 Hartree
17	A1	2	-0.42188 Hartree
18	B2	2	-0.41756 Hartree
19	B2	2	-0.40693 Hartree
20	B1	2	-0.37172 Hartree
21	A1	2	-0.34741 Hartree
22	B2	2	-0.33015 Hartree
23	B1	2	-0.29869 Hartree
24	A2	2	-0.23687 Hartree
25	B1	2	-0.18821 Hartree
26	A2	0	0.01391 Hartree
27	B1	0	0.03247 Hartree
28	A1	0	0.08016 Hartree
29	A1	0	0.10579 Hartree
30	B2	0	0.12297 Hartree
31	A1	0	0.16650 Hartree
32	B2	0	0.16924 Hartree
33	B1	0	0.18106 Hartree
34	B2	0	0.19711 Hartree
35	A1	0	0.19843 Hartree
36	A1	0	0.27120 Hartree
37	B2	0	0.31628 Hartree
38	A1	0	0.32967 Hartree
39	B2	0	0.35103 Hartree
40	A1	0	0.36551 Hartree
41	B2	0	0.47919 Hartree
42	B1	0	0.53655 Hartree
43	A1	0	0.53928 Hartree
44	A1	0	0.55887 Hartree
45	B2	0	0.57540 Hartree
46	A1	0	0.59756 Hartree
47	B1	0	0.60948 Hartree
48	A2	0	0.61082 Hartree
49	A1	0	0.61125 Hartree
50	B2	0	0.62421 Hartree
51	A1	0	0.63010 Hartree
52	B2	0	0.63949 Hartree
53	A2	0	0.67525 Hartree
54	B1	0	0.68323 Hartree
55	A1	0	0.68476 Hartree
56	B1	0	0.75918 Hartree
57	B1	0	0.77984 Hartree
58	A1	0	0.84451 Hartree
59	B2	0	0.84537 Hartree
60	A1	0	0.85962 Hartree
61	B2	0	0.87014 Hartree
62	B2	0	0.88597 Hartree
63	A1	0	0.89891 Hartree
64	A1	0	0.93445 Hartree
65	B2	0	0.95838 Hartree
66	A1	0	0.98884 Hartree
67	B2	0	1.00572 Hartree
68	A1	0	1.03572 Hartree
69	B2	0	1.10777 Hartree
70	A1	0	1.11841 Hartree
71	B2	0	1.18731 Hartree
72	A1	0	1.19082 Hartree
73	A2	0	1.26395 Hartree
74	B1	0	1.34392 Hartree
75	A1	0	1.34538 Hartree
76	B2	0	1.43963 Hartree
77	B1	0	1.45423 Hartree
78	A2	0	1.48147 Hartree
79	B1	0	1.50628 Hartree
80	A1	0	1.52482 Hartree
81	A2	0	1.52880 Hartree
82	B2	0	1.58894 Hartree
83	A2	0	1.66948 Hartree
84	A1	0	1.77976 Hartree
85	B2	0	1.79118 Hartree
86	A1	0	1.85465 Hartree
87	A1	0	1.89724 Hartree
88	B1	0	1.96566 Hartree
89	A1	0	1.96900 Hartree
90	B2	0	1.98740 Hartree
91	B2	0	2.03399 Hartree
92	A1	0	2.06901 Hartree
93	A1	0	2.11246 Hartree
94	A2	0	2.15808 Hartree
95	B2	0	2.18250 Hartree
96	A1	0	2.25494 Hartree
97	B1	0	2.25531 Hartree
98	A2	0	2.31294 Hartree
99	B1	0	2.32762 Hartree
100	B2	0	2.39077 Hartree
101	B1	0	2.46934 Hartree
102	A1	0	2.49919 Hartree
103	B2	0	2.60015 Hartree
104	A1	0	2.60530 Hartree
105	A2	0	2.66707 Hartree
106	A1	0	2.73105 Hartree
107	A1	0	2.74736 Hartree
108	B2	0	2.75475 Hartree
109	B2	0	2.86174 Hartree
110	A1	0	2.89100 Hartree
111	B2	0	3.13018 Hartree
112	A1	0	3.42339 Hartree
113	A1	0	3.83517 Hartree
114	A1	0	4.09821 Hartree
115	B2	0	4.13002 Hartree
116	A1	0	4.14319 Hartree
117	B2	0	4.34155 Hartree
118	A1	0	4.37664 Hartree
119	A1	0	4.70670 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.21572
2	C	-0.29206
3	C	0.17531
4	C	-0.29206
5	C	-0.21572
6	C	-0.28334
7	H	0.23210
8	H	0.23277
9	H	0.22502
10	N	-0.83634
11	H	0.40611
12	H	0.40611
13	H	0.22502
14	H	0.23277

Natural Atomic Orbitals

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999106687	-10.029682801 Hartree
2	C1 Val(2S)	0.957416858	-0.150083006 Hartree
3	C1 Ryd(3S)	0.000569527	1.301889321 Hartree
4	C1 Ryd(4S)	0.000034247	3.938250394 Hartree
5	C1 Val(2p)	0.986533352	-0.084078499 Hartree
6	C1 Ryd(3p)	0.000498147	0.636645584 Hartree
7	C1 Val(2p)	1.165849979	-0.032473540 Hartree
8	C1 Ryd(3p)	0.005186260	1.047142783 Hartree
9	C1 Val(2p)	1.092987537	-0.020870665 Hartree
10	C1 Ryd(3p)	0.004614751	0.809205334 Hartree
11	C1 Ryd(3d)	0.000374232	1.848700509 Hartree
12	C1 Ryd(3d)	0.000630410	1.930054309 Hartree
13	C1 Ryd(3d)	0.000789374	2.397245935 Hartree
14	C1 Ryd(3d)	0.000584019	2.269567828 Hartree
15	C1 Ryd(3d)	0.000545707	2.431337299 Hartree
16	C2 Cor(1S)	1.999031848	-10.025494456 Hartree
17	C2 Val(2S)	0.949347049	-0.148064504 Hartree
18	C2 Ryd(3S)	0.000573952	1.272248296 Hartree
19	C2 Ryd(4S)	0.000041544	3.993103907 Hartree
20	C2 Val(2p)	1.086348786	-0.091212260 Hartree
21	C2 Ryd(3p)	0.000818310	0.638936975 Hartree
22	C2 Val(2p)	1.142038320	-0.033641199 Hartree
23	C2 Ryd(3p)	0.004203460	1.046460069 Hartree
24	C2 Val(2p)	1.102898163	-0.030494736 Hartree
25	C2 Ryd(3p)	0.004140384	0.845024237 Hartree
26	C2 Ryd(3d)	0.000334743	1.858819354 Hartree
27	C2 Ryd(3d)	0.000436981	1.926295957 Hartree
28	C2 Ryd(3d)	0.000843697	2.401291180 Hartree
29	C2 Ryd(3d)	0.000546951	2.304579490 Hartree
30	C2 Ryd(3d)	0.000452158	2.451679418 Hartree
31	C3 Cor(1S)	1.998983518	-10.077416448 Hartree
32	C3 Val(2S)	0.839351555	-0.115372876 Hartree
33	C3 Ryd(3S)	0.001179204	1.024837936 Hartree
34	C3 Ryd(4S)	0.000094032	4.092888313 Hartree
35	C3 Val(2p)	0.961965838	-0.087893539 Hartree
36	C3 Ryd(3p)	0.000457825	0.677407126 Hartree
37	C3 Val(2p)	1.102243300	-0.036852141 Hartree
38	C3 Ryd(3p)	0.005943943	1.027158046 Hartree
39	C3 Val(2p)	0.903662793	-0.009463959 Hartree
40	C3 Ryd(3p)	0.005976777	1.017268972 Hartree
41	C3 Ryd(3d)	0.000604851	1.925226726 Hartree
42	C3 Ryd(3d)	0.001913333	1.944098724 Hartree
43	C3 Ryd(3d)	0.000773574	2.492349056 Hartree
44	C3 Ryd(3d)	0.000421165	2.361929931 Hartree
45	C3 Ryd(3d)	0.001116471	2.410229660 Hartree
46	C4 Cor(1S)	1.999031848	-10.025494456 Hartree
47	C4 Val(2S)	0.949347049	-0.148064504 Hartree
48	C4 Ryd(3S)	0.000573952	1.272248296 Hartree
49	C4 Ryd(4S)	0.000041544	3.993103907 Hartree
50	C4 Val(2p)	1.086348786	-0.091212260 Hartree
51	C4 Ryd(3p)	0.000818310	0.638936975 Hartree
52	C4 Val(2p)	1.142038320	-0.033641199 Hartree
53	C4 Ryd(3p)	0.004203460	1.046460069 Hartree
54	C4 Val(2p)	1.102898163	-0.030494736 Hartree
55	C4 Ryd(3p)	0.004140384	0.845024237 Hartree
56	C4 Ryd(3d)	0.000334743	1.858819354 Hartree
57	C4 Ryd(3d)	0.000436981	1.926295957 Hartree
58	C4 Ryd(3d)	0.000843697	2.401291180 Hartree
59	C4 Ryd(3d)	0.000546951	2.304579490 Hartree
60	C4 Ryd(3d)	0.000452158	2.451679418 Hartree
61	C5 Cor(1S)	1.999106687	-10.029682801 Hartree
62	C5 Val(2S)	0.957416858	-0.150083006 Hartree
63	C5 Ryd(3S)	0.000569527	1.301889321 Hartree
64	C5 Ryd(4S)	0.000034247	3.938250394 Hartree
65	C5 Val(2p)	0.986533352	-0.084078499 Hartree
66	C5 Ryd(3p)	0.000498147	0.636645584 Hartree
67	C5 Val(2p)	1.165849979	-0.032473540 Hartree
68	C5 Ryd(3p)	0.005186260	1.047142783 Hartree
69	C5 Val(2p)	1.092987537	-0.020870665 Hartree
70	C5 Ryd(3p)	0.004614751	0.809205334 Hartree
71	C5 Ryd(3d)	0.000374232	1.848700509 Hartree
72	C5 Ryd(3d)	0.000630410	1.930054309 Hartree
73	C5 Ryd(3d)	0.000789374	2.397245935 Hartree
74	C5 Ryd(3d)	0.000584019	2.269567828 Hartree
75	C5 Ryd(3d)	0.000545707	2.431337299 Hartree
76	C6 Cor(1S)	1.999086534	-10.019572493 Hartree
77	C6 Val(2S)	0.956020997	-0.144767548 Hartree
78	C6 Ryd(3S)	0.000513065	1.299322867 Hartree
79	C6 Ryd(4S)	0.000027025	3.952441669 Hartree
80	C6 Val(2p)	1.061719061	-0.082234602 Hartree
81	C6 Ryd(3p)	0.001198359	0.641761200 Hartree
82	C6 Val(2p)	1.058603094	-0.014211223 Hartree
83	C6 Ryd(3p)	0.004577328	0.704430163 Hartree
84	C6 Val(2p)	1.194061679	-0.032121548 Hartree
85	C6 Ryd(3p)	0.004859683	1.144839628 Hartree
86	C6 Ryd(3d)	0.000468449	1.966630975 Hartree
87	C6 Ryd(3d)	0.000315637	1.824731963 Hartree
88	C6 Ryd(3d)	0.000619382	2.420671307 Hartree
89	C6 Ryd(3d)	0.000380567	2.415066990 Hartree
90	C6 Ryd(3d)	0.000889792	2.279318857 Hartree
91	H7 Val(1S)	0.767085325	0.109997509 Hartree
92	H7 Ryd(2S)	0.000811789	0.580037494 Hartree
93	H8 Val(1S)	0.766351049	0.105142521 Hartree
94	H8 Ryd(2S)	0.000876046	0.578893954 Hartree
95	H9 Val(1S)	0.773892892	0.091600721 Hartree
96	H9 Ryd(2S)	0.001083652	0.583382859 Hartree
97	N10 Cor(1S)	1.999480424	-14.186054962 Hartree
98	N10 Val(2S)	1.293174285	-0.524499233 Hartree
99	N10 Ryd(3S)	0.000053928	1.405557402 Hartree
100	N10 Ryd(4S)	0.000012886	3.739190823 Hartree
101	N10 Val(2p)	1.815636977	-0.239007681 Hartree
102	N10 Ryd(3p)	0.003450715	0.730765121 Hartree
103	N10 Val(2p)	1.406169596	-0.205772525 Hartree
104	N10 Ryd(3p)	0.001635046	1.325636602 Hartree
105	N10 Val(2p)	1.312249007	-0.200132355 Hartree
106	N10 Ryd(3p)	0.002190987	0.794778654 Hartree
107	N10 Ryd(3d)	0.000018855	1.664520326 Hartree
108	N10 Ryd(3d)	0.000300177	1.896136666 Hartree
109	N10 Ryd(3d)	0.000775973	2.380977863 Hartree
110	N10 Ryd(3d)	0.000786686	2.138095890 Hartree
111	N10 Ryd(3d)	0.000399542	2.463245257 Hartree
112	H11 Val(1S)	0.592637589	0.144659750 Hartree
113	H11 Ryd(2S)	0.001250825	0.559657619 Hartree
114	H12 Val(1S)	0.592637589	0.144659750 Hartree
115	H12 Ryd(2S)	0.001250825	0.559657619 Hartree
116	H13 Val(1S)	0.773892892	0.091600721 Hartree
117	H13 Ryd(2S)	0.001083652	0.583382859 Hartree
118	H14 Val(1S)	0.766351049	0.105142521 Hartree
119	H14 Ryd(2S)	0.000876046	0.578893954 Hartree

Natural Hybrid Orbitals

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(35.27%)p1.83(64.69%)d0.00(0.04%)	0.989536835	-0.030996632 Hartree
2	BD(1)C2(C1) 2s(36.32%)p1.75(63.65%)d0.00(0.04%)	1.002583476	-0.035493943 Hartree
3	BD(1)C1(C6) 1s(35.60%)p1.81(64.36%)d0.00(0.04%)	1.003177031	-0.035279554 Hartree
4	BD(1)C6(C1) 6s(34.94%)p1.86(65.02%)d0.00(0.04%)	0.992562622	-0.028309095 Hartree
5	BD(2)C1(C6) 1s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.986820966	-0.084440007 Hartree
6	BD(2)C6(C1) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.062314826	-0.083251389 Hartree
7	BD(1)C1(H14) 1s(29.09%)p2.44(70.85%)d0.00(0.05%)	1.227640986	-0.118944534 Hartree
8	BD(1)H14(C1) 14s(100.00%)	0.766349869	0.105809227 Hartree
9	BD(1)C2(C3) 2s(34.33%)p1.91(65.62%)d0.00(0.04%)	0.975450226	-0.037227292 Hartree
10	BD(1)C3(C2) 3s(35.68%)p1.80(64.29%)d0.00(0.03%)	1.020237154	-0.059904347 Hartree
11	BD(2)C2(C3) 2s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.086767215	-0.091637258 Hartree
12	BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.961884871	-0.088635734 Hartree
13	BD(1)C2(H13) 2s(29.31%)p2.41(70.64%)d0.00(0.05%)	1.219744044	-0.122302045 Hartree
14	BD(1)H13(C2) 13s(100.00%)	0.773891116	0.092408540 Hartree
15	BD(1)C3(C4) 3s(35.68%)p1.80(64.29%)d0.00(0.03%)	1.020237154	-0.059904347 Hartree
16	BD(1)C4(C3) 4s(34.33%)p1.91(65.62%)d0.00(0.04%)	0.975450226	-0.037227292 Hartree
17	BD(1)C3(N10) 3s(28.48%)p2.51(71.42%)d0.00(0.10%)	0.808586403	-0.032046686 Hartree
18	BD(1)N10(C3) 10s(39.76%)p1.51(60.21%)d0.00(0.03%)	1.202410698	-0.280462315 Hartree
19	BD(1)C4(C5) 4s(36.32%)p1.75(63.65%)d0.00(0.04%)	1.002583476	-0.035493943 Hartree
20	BD(1)C5(C4) 5s(35.27%)p1.83(64.69%)d0.00(0.04%)	0.989536835	-0.030996632 Hartree
21	BD(2)C4(C5) 4s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.086774461	-0.091494023 Hartree
22	BD(2)C5(C4) 5s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.986826749	-0.084465964 Hartree
23	BD(1)C4(H9) 4s(29.31%)p2.41(70.64%)d0.00(0.05%)	1.219744044	-0.122302045 Hartree
24	BD(1)H9(C4) 9s(100.00%)	0.773891116	0.092408540 Hartree
25	BD(1)C5(C6) 5s(35.60%)p1.81(64.36%)d0.00(0.04%)	1.003177031	-0.035279554 Hartree
26	BD(1)C6(C5) 6s(34.94%)p1.86(65.02%)d0.00(0.04%)	0.992562622	-0.028309095 Hartree
27	BD(1)C5(H8) 5s(29.09%)p2.44(70.85%)d0.00(0.05%)	1.227640986	-0.118944534 Hartree
28	BD(1)H8(C5) 8s(100.00%)	0.766349869	0.105809227 Hartree
29	BD(1)C6(H7) 6s(30.08%)p2.32(69.87%)d0.00(0.05%)	1.227798779	-0.115313967 Hartree
30	BD(1)H7(C6) 7s(100.00%)	0.767084243	0.110635685 Hartree
31	BD(1)N10(H11) 10s(30.07%)p2.32(69.89%)d0.00(0.04%)	1.406456963	-0.320522496 Hartree
32	BD(1)H11(N10) 11s(100.00%)	0.592631364	0.146728625 Hartree
33	BD(1)N10(H12) 10s(30.07%)p2.32(69.89%)d0.00(0.04%)	1.406456963	-0.320522496 Hartree
34	BD(1)H12(N10) 12s(100.00%)	0.592631364	0.146728625 Hartree
35	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999110194	-10.030002923 Hartree
36	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999034970	-10.025863539 Hartree
37	CR(1)C3 s(100.00%)	1.998981380	-10.077880685 Hartree
38	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999034970	-10.025863539 Hartree
39	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999110194	-10.030002923 Hartree
40	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999090048	-10.019952272 Hartree
41	CR(1)N10 s(100.00%)p0.00(0.00%)	1.999482252	-14.186305944 Hartree
42	LP(1)N10 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.817115412	-0.240320490 Hartree
43	RY*(1)C1 s(0.46%)p99.99(92.44%)d15.41(7.10%)	0.004846607	1.287663872 Hartree
44	RY*(2)C1 s(0.24%)p99.99(98.29%)d6.12(1.47%)	0.002963648	0.729156908 Hartree
45	RY*(3)C1 s(0.00%)p1.00(0.84%)d99.99(99.16%)	0.000875412	1.955827000 Hartree
46	RY*(4)C1 s(0.00%)p1.00(86.84%)d0.15(13.16%)	0.000333828	0.764818187 Hartree
47	RY*(5)C1 s(96.77%)p0.00(0.23%)d0.03(3.00%)	0.000244173	1.175828680 Hartree
48	RY*(6)C1 s(0.24%)p6.31(1.53%)d99.99(98.23%)	0.000099307	2.372982448 Hartree
49	RY*(7)C1 s(53.19%)p0.01(0.35%)d0.87(46.46%)	0.000047189	3.419881988 Hartree
50	RY*(8)C1 s(5.03%)p1.44(7.23%)d17.44(87.74%)	0.000012328	2.150074226 Hartree
51	RY*(9)C1 s(0.00%)p1.00(12.36%)d7.09(87.64%)	0.000005936	1.695116722 Hartree
52	RY*(10)C1 s(44.11%)p0.00(0.02%)d1.27(55.88%)	0.000006649	3.041164403 Hartree
53	RY*(1)C2 s(0.02%)p99.99(93.23%)d99.99(6.74%)	0.004302134	1.272938636 Hartree
54	RY*(2)C2 s(0.12%)p99.99(97.37%)d20.91(2.51%)	0.002593418	0.778996254 Hartree
55	RY*(3)C2 s(0.00%)p1.00(93.89%)d0.07(6.11%)	0.000622036	0.697769921 Hartree
56	RY*(4)C2 s(0.00%)p1.00(2.40%)d40.70(97.60%)	0.000525490	1.932895754 Hartree
57	RY*(5)C2 s(98.08%)p0.00(0.24%)d0.02(1.68%)	0.000268584	1.126526898 Hartree
58	RY*(6)C2 s(6.99%)p0.32(2.25%)d12.98(90.76%)	0.000077513	2.503185792 Hartree
59	RY*(7)C2 s(51.89%)p0.02(1.09%)d0.91(47.02%)	0.000036367	3.286904459 Hartree
60	RY*(8)C2 s(0.00%)p1.00(3.75%)d25.69(96.25%)	0.000024078	1.793811609 Hartree
61	RY*(9)C2 s(2.14%)p2.74(5.86%)d42.93(91.99%)	0.000018856	2.307407739 Hartree
62	RY*(10)C2 s(40.79%)p0.00(0.04%)d1.45(59.17%)	0.000007937	3.021618744 Hartree
63	RY*(1)C3 s(0.00%)p1.00(94.42%)d0.06(5.58%)	0.006279799	1.130583645 Hartree
64	RY*(2)C3 s(2.56%)p35.24(90.06%)d2.89(7.39%)	0.004503132	1.191651641 Hartree
65	RY*(3)C3 s(0.00%)p1.00(4.10%)d23.41(95.90%)	0.002130784	1.891788709 Hartree
66	RY*(4)C3 s(0.00%)p1.00(0.33%)d99.99(99.67%)	0.000729427	1.921108295 Hartree
67	RY*(5)C3 s(82.25%)p0.07(5.91%)d0.14(11.83%)	0.000553703	1.297753815 Hartree
68	RY*(6)C3 s(0.00%)p1.00(95.61%)d0.05(4.39%)	0.000196764	0.734577765 Hartree
69	RY*(7)C3 s(0.00%)p1.00(5.60%)d16.84(94.40%)	0.000147153	2.385599129 Hartree
70	RY*(8)C3 s(32.15%)p0.08(2.42%)d2.04(65.43%)	0.000140757	2.250607182 Hartree
71	RY*(9)C3 s(62.74%)p0.02(1.43%)d0.57(35.84%)	0.000072258	3.605130910 Hartree
72	RY*(10)C3 s(20.47%)p0.01(0.15%)d3.88(79.38%)	0.000007441	2.555966231 Hartree
73	RY*(1)C4 s(0.02%)p99.99(93.23%)d99.99(6.74%)	0.004302134	1.272938636 Hartree
74	RY*(2)C4 s(0.12%)p99.99(97.37%)d20.91(2.51%)	0.002593418	0.778996254 Hartree
75	RY*(3)C4 s(0.00%)p1.00(78.04%)d0.28(21.96%)	0.000649702	0.912098577 Hartree
76	RY*(4)C4 s(0.00%)p1.00(18.22%)d4.49(81.78%)	0.000490609	1.718843382 Hartree
77	RY*(5)C4 s(98.08%)p0.00(0.24%)d0.02(1.68%)	0.000268584	1.126526898 Hartree
78	RY*(6)C4 s(6.99%)p0.32(2.25%)d12.98(90.76%)	0.000077513	2.503185792 Hartree
79	RY*(7)C4 s(51.89%)p0.02(1.09%)d0.91(47.02%)	0.000036367	3.286904462 Hartree
80	RY*(8)C4 s(0.00%)p1.00(3.78%)d25.43(96.22%)	0.000024047	1.793392090 Hartree
81	RY*(9)C4 s(2.14%)p2.74(5.86%)d42.93(91.99%)	0.000018856	2.307407739 Hartree
82	RY*(10)C4 s(40.79%)p0.00(0.04%)d1.45(59.17%)	0.000007937	3.021618741 Hartree
83	RY*(1)C5 s(0.46%)p99.99(92.44%)d15.41(7.10%)	0.004846607	1.287663872 Hartree
84	RY*(2)C5 s(0.24%)p99.99(98.29%)d6.12(1.47%)	0.002963648	0.729156908 Hartree
85	RY*(3)C5 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000868402	1.966473031 Hartree
86	RY*(4)C5 s(0.00%)p1.00(87.77%)d0.14(12.23%)	0.000335070	0.752899320 Hartree
87	RY*(5)C5 s(96.77%)p0.00(0.23%)d0.03(3.00%)	0.000244173	1.175828680 Hartree
88	RY*(6)C5 s(0.24%)p6.31(1.53%)d99.99(98.23%)	0.000099307	2.372982448 Hartree
89	RY*(7)C5 s(53.19%)p0.01(0.35%)d0.87(46.46%)	0.000047189	3.419881986 Hartree
90	RY*(8)C5 s(5.03%)p1.44(7.23%)d17.44(87.74%)	0.000012328	2.150074226 Hartree
91	RY*(9)C5 s(0.00%)p1.00(12.23%)d7.17(87.77%)	0.000005921	1.696415516 Hartree
92	RY*(10)C5 s(44.11%)p0.00(0.02%)d1.27(55.88%)	0.000006649	3.041164404 Hartree
93	RY*(1)C6 s(0.33%)p99.99(92.07%)d23.38(7.61%)	0.004588876	1.293403045 Hartree
94	RY*(2)C6 s(0.00%)p1.00(98.56%)d0.01(1.44%)	0.002685204	0.718492464 Hartree
95	RY*(3)C6 s(0.00%)p1.00(90.66%)d0.10(9.34%)	0.000847430	0.733505875 Hartree
96	RY*(4)C6 s(0.00%)p1.00(1.99%)d49.32(98.01%)	0.000538262	1.939710476 Hartree
97	RY*(5)C6 s(97.07%)p0.00(0.05%)d0.03(2.88%)	0.000191382	1.216528453 Hartree
98	RY*(6)C6 s(0.00%)p1.00(1.49%)d66.04(98.51%)	0.000096323	2.391526578 Hartree
99	RY*(7)C6 s(50.31%)p0.01(0.26%)d0.98(49.43%)	0.000045753	3.337506098 Hartree
100	RY*(8)C6 s(2.30%)p2.94(6.75%)d39.60(90.95%)	0.000013389	2.150983624 Hartree
101	RY*(9)C6 s(50.03%)p0.02(0.93%)d0.98(49.04%)	0.000004146	3.088862835 Hartree
102	RY*(10)C6 s(0.00%)p1.00(7.39%)d12.53(92.61%)	0.000000988	1.760924573 Hartree
103	RY*(1)H7 s(100.00%)	0.000812872	0.579399318 Hartree
104	RY*(1)H8 s(100.00%)	0.000877226	0.578227247 Hartree
105	RY*(1)H9 s(100.00%)	0.001085428	0.582575041 Hartree
106	RY*(1)N10 s(0.00%)p1.00(89.52%)d0.12(10.48%)	0.002268224	0.825690013 Hartree
107	RY*(2)N10 s(0.00%)p1.00(85.11%)d0.17(14.89%)	0.001857181	1.599505213 Hartree
108	RY*(3)N10 s(14.04%)p6.00(84.30%)d0.12(1.66%)	0.000200363	0.987798170 Hartree
109	RY*(4)N10 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000018855	1.664520326 Hartree
110	RY*(5)N10 s(86.10%)p0.16(13.67%)d0.00(0.23%)	0.000012428	1.314232400 Hartree
111	RY*(6)N10 s(2.31%)p0.04(0.09%)d42.27(97.60%)	0.000019329	2.186523388 Hartree
112	RY*(7)N10 s(1.74%)p1.08(1.88%)d55.53(96.38%)	0.000020988	2.410215803 Hartree
113	RY*(8)N10 s(0.00%)p1.00(14.92%)d5.70(85.08%)	0.000008014	2.104565707 Hartree
114	RY*(9)N10 s(95.92%)p0.00(0.04%)d0.04(4.04%)	0.000003182	3.635995987 Hartree
115	RY*(10)N10 s(0.00%)p1.00(10.48%)d8.54(89.52%)	0.000004233	1.802524583 Hartree
116	RY*(1)H11 s(100.00%)	0.001257050	0.557588745 Hartree
117	RY*(1)H12 s(100.00%)	0.001257050	0.557588745 Hartree
118	RY*(1)H13 s(100.00%)	0.001085428	0.582575041 Hartree
119	RY*(1)H14 s(100.00%)	0.000877226	0.578227247 Hartree

Natural Bond Orbitals

Display Range		- / 119
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1614, 1615	1.978629158	-0.672725770 Hartree
2	BD(1)C1-C6	1616, 1617	1.980184023	-0.666141522 Hartree
3	BD(2)C1-C6	1618, 1619	1.680856412	-0.223523497 Hartree
4	BD(1)C1-H14	1620, 1621	1.982082471	-0.501803941 Hartree
5	BD(1)C2-C3	1622, 1623	1.973378222	-0.673363074 Hartree
6	BD(2)C2-C3	1624, 1625	1.630406558	-0.228544113 Hartree
7	BD(1)C2-H13	1626, 1627	1.981355559	-0.505336098 Hartree
8	BD(1)C3-C4	1628, 1629	1.973378223	-0.673363075 Hartree
9	BD(1)C3-N10	1630, 1631	1.992622243	-0.797498346 Hartree
10	BD(1)C4-C5	1632, 1633	1.978629158	-0.672725770 Hartree
11	BD(2)C4-C5	1634, 1635	1.720891400	-0.229458366 Hartree
12	BD(1)C4-H9	1636, 1637	1.981355558	-0.505336098 Hartree
13	BD(1)C5-C6	1638, 1639	1.980184022	-0.666141522 Hartree
14	BD(1)C5-H8	1640, 1641	1.982082471	-0.501803941 Hartree
15	BD(1)C6-H7	1642, 1643	1.982810454	-0.498768823 Hartree
16	BD(1)N10-H11	1644, 1645	1.992148677	-0.652307862 Hartree
17	BD(1)N10-H12	1646, 1647	1.992148678	-0.652307863 Hartree
18	CR(1)C1	1648	1.999110194	-10.030002923 Hartree
19	CR(1)C2	1649	1.999034970	-10.025863539 Hartree
20	CR(1)C3	1650	1.998981380	-10.077880685 Hartree
21	CR(1)C4	1651	1.999034970	-10.025863539 Hartree
22	CR(1)C5	1652	1.999110194	-10.030002923 Hartree
23	CR(1)C6	1653	1.999090048	-10.019952272 Hartree
24	CR(1)N10	1654	1.999482252	-14.186305944 Hartree
25	LP(1)N10	1655	1.817115412	-0.240320490 Hartree
26	RY*(1)C1	1656	0.004846607	1.287663872 Hartree
27	RY*(2)C1	1657	0.002963648	0.729156908 Hartree
28	RY*(3)C1	1658	0.000875412	1.955827000 Hartree
29	RY*(4)C1	1659	0.000333828	0.764818187 Hartree
30	RY*(5)C1	1660	0.000244173	1.175828680 Hartree
31	RY*(6)C1	1661	0.000099307	2.372982448 Hartree
32	RY*(7)C1	1662	0.000047189	3.419881988 Hartree
33	RY*(8)C1	1663	0.000012328	2.150074226 Hartree
34	RY*(9)C1	1664	0.000005936	1.695116722 Hartree
35	RY*(10)C1	1665	0.000006649	3.041164403 Hartree
36	RY*(1)C2	1666	0.004302134	1.272938636 Hartree
37	RY*(2)C2	1667	0.002593418	0.778996254 Hartree
38	RY*(3)C2	1668	0.000622036	0.697769921 Hartree
39	RY*(4)C2	1669	0.000525490	1.932895754 Hartree
40	RY*(5)C2	1670	0.000268584	1.126526898 Hartree
41	RY*(6)C2	1671	0.000077513	2.503185792 Hartree
42	RY*(7)C2	1672	0.000036367	3.286904459 Hartree
43	RY*(8)C2	1673	0.000024078	1.793811609 Hartree
44	RY*(9)C2	1674	0.000018856	2.307407739 Hartree
45	RY*(10)C2	1675	0.000007937	3.021618744 Hartree
46	RY*(1)C3	1676	0.006279799	1.130583645 Hartree
47	RY*(2)C3	1677	0.004503132	1.191651641 Hartree
48	RY*(3)C3	1678	0.002130784	1.891788709 Hartree
49	RY*(4)C3	1679	0.000729427	1.921108295 Hartree
50	RY*(5)C3	1680	0.000553703	1.297753815 Hartree
51	RY*(6)C3	1681	0.000196764	0.734577765 Hartree
52	RY*(7)C3	1682	0.000147153	2.385599129 Hartree
53	RY*(8)C3	1683	0.000140757	2.250607182 Hartree
54	RY*(9)C3	1684	0.000072258	3.605130910 Hartree
55	RY*(10)C3	1685	0.000007441	2.555966231 Hartree
56	RY*(1)C4	1686	0.004302134	1.272938636 Hartree
57	RY*(2)C4	1687	0.002593418	0.778996254 Hartree
58	RY*(3)C4	1688	0.000649702	0.912098577 Hartree
59	RY*(4)C4	1689	0.000490609	1.718843382 Hartree
60	RY*(5)C4	1690	0.000268584	1.126526898 Hartree
61	RY*(6)C4	1691	0.000077513	2.503185792 Hartree
62	RY*(7)C4	1692	0.000036367	3.286904462 Hartree
63	RY*(8)C4	1693	0.000024047	1.793392090 Hartree
64	RY*(9)C4	1694	0.000018856	2.307407739 Hartree
65	RY*(10)C4	1695	0.000007937	3.021618741 Hartree
66	RY*(1)C5	1696	0.004846607	1.287663872 Hartree
67	RY*(2)C5	1697	0.002963648	0.729156908 Hartree
68	RY*(3)C5	1698	0.000868402	1.966473031 Hartree
69	RY*(4)C5	1699	0.000335070	0.752899320 Hartree
70	RY*(5)C5	1700	0.000244173	1.175828680 Hartree
71	RY*(6)C5	1701	0.000099307	2.372982448 Hartree
72	RY*(7)C5	1702	0.000047189	3.419881986 Hartree
73	RY*(8)C5	1703	0.000012328	2.150074226 Hartree
74	RY*(9)C5	1704	0.000005921	1.696415516 Hartree
75	RY*(10)C5	1705	0.000006649	3.041164404 Hartree
76	RY*(1)C6	1706	0.004588876	1.293403045 Hartree
77	RY*(2)C6	1707	0.002685204	0.718492464 Hartree
78	RY*(3)C6	1708	0.000847430	0.733505875 Hartree
79	RY*(4)C6	1709	0.000538262	1.939710476 Hartree
80	RY*(5)C6	1710	0.000191382	1.216528453 Hartree
81	RY*(6)C6	1711	0.000096323	2.391526578 Hartree
82	RY*(7)C6	1712	0.000045753	3.337506098 Hartree
83	RY*(8)C6	1713	0.000013389	2.150983624 Hartree
84	RY*(9)C6	1714	0.000004146	3.088862835 Hartree
85	RY*(10)C6	1715	0.000000988	1.760924573 Hartree
86	RY*(1)H7	1716	0.000812872	0.579399318 Hartree
87	RY*(1)H8	1717	0.000877226	0.578227247 Hartree
88	RY*(1)H9	1718	0.001085428	0.582575041 Hartree
89	RY*(1)N10	1719	0.002268224	0.825690013 Hartree
90	RY*(2)N10	1720	0.001857181	1.599505213 Hartree
91	RY*(3)N10	1721	0.000200363	0.987798170 Hartree
92	RY*(4)N10	1722	0.000018855	1.664520326 Hartree
93	RY*(5)N10	1723	0.000012428	1.314232400 Hartree
94	RY*(6)N10	1724	0.000019329	2.186523388 Hartree
95	RY*(7)N10	1725	0.000020988	2.410215803 Hartree
96	RY*(8)N10	1726	0.000008014	2.104565707 Hartree
97	RY*(9)N10	1727	0.000003182	3.635995987 Hartree
98	RY*(10)N10	1728	0.000004233	1.802524583 Hartree
99	RY*(1)H11	1729	0.001257050	0.557588745 Hartree
100	RY*(1)H12	1730	0.001257050	0.557588745 Hartree
101	RY*(1)H13	1731	0.001085428	0.582575041 Hartree
102	RY*(1)H14	1732	0.000877226	0.578227247 Hartree
103	BD*(1)C1-C2		0.013491152	0.606235195 Hartree
104	BD*(1)C1-C6		0.015555630	0.602552874 Hartree
105	BD*(2)C1-C6		0.368279380	0.055832100 Hartree
106	BD*(1)C1-H14		0.011908384	0.488668634 Hartree
107	BD*(1)C2-C3		0.022309156	0.576231436 Hartree
108	BD*(2)C2-C3		0.418245529	0.048271121 Hartree
109	BD*(1)C2-H13		0.012279602	0.475442593 Hartree
110	BD*(1)C3-C4		0.022309156	0.576231436 Hartree
111	BD*(1)C3-N10		0.018374857	0.484989346 Hartree
112	BD*(1)C4-C5		0.013491152	0.606235195 Hartree
113	BD*(2)C4-C5		0.352709810	0.053498379 Hartree
114	BD*(1)C4-H9		0.012279602	0.475442593 Hartree
115	BD*(1)C5-C6		0.015555630	0.602552874 Hartree
116	BD*(1)C5-H8		0.011908384	0.488668634 Hartree
117	BD*(1)C6-H7		0.012072567	0.494090541 Hartree
118	BD*(1)N10-H11		0.006939649	0.478513991 Hartree
119	BD*(1)N10-H12		0.006939649	0.478513991 Hartree

Quote

WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION.

WebMO Job Summary

608898: Aniline, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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