WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₆H₁₀
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-234.60675175 Hartree
Dipole Moment	0.1094 Debye
Server	batch (203336)
CPU time	16.8 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	7.4514748	0.24855444496
b	1.6969618	0.05660455274
c	1.4707340	0.04905840560

Partial Charges

Atom	Symbol	Charge
1	C	-0.573488
2	C	-0.008868
3	C	0.093498
4	C	-0.214174
5	C	-0.433220
6	H	0.152816
7	H	0.140927
8	H	0.150621
9	C	-0.433208
10	H	0.152770
11	H	0.150679
12	H	0.140932
13	H	0.153078
14	H	0.175823
15	H	0.175864
16	H	0.175951

Molecular Orbitals

Display Range		- / 110
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.20735 Hartree
2	-	2	-10.19908 Hartree
3	-	2	-10.17561 Hartree
4	-	2	-10.17560 Hartree
5	-	2	-10.16906 Hartree
6	-	2	-10.16300 Hartree
7	-	2	-0.80540 Hartree
8	-	2	-0.75860 Hartree
9	-	2	-0.68286 Hartree
10	-	2	-0.68209 Hartree
11	-	2	-0.59919 Hartree
12	-	2	-0.48568 Hartree
13	-	2	-0.44989 Hartree
14	-	2	-0.43806 Hartree
15	-	2	-0.42182 Hartree
16	-	2	-0.41988 Hartree
17	-	2	-0.40635 Hartree
18	-	2	-0.38330 Hartree
19	-	2	-0.36216 Hartree
20	-	2	-0.34513 Hartree
21	-	2	-0.34434 Hartree
22	-	2	-0.23993 Hartree
23	-	2	-0.23970 Hartree
24	-	0	0.06331 Hartree
25	-	0	0.06758 Hartree
26	-	0	0.10518 Hartree
27	-	0	0.11664 Hartree
28	-	0	0.14550 Hartree
29	-	0	0.15486 Hartree
30	-	0	0.16170 Hartree
31	-	0	0.17360 Hartree
32	-	0	0.18437 Hartree
33	-	0	0.18794 Hartree
34	-	0	0.19466 Hartree
35	-	0	0.20880 Hartree
36	-	0	0.21998 Hartree
37	-	0	0.24768 Hartree
38	-	0	0.27317 Hartree
39	-	0	0.28126 Hartree
40	-	0	0.40845 Hartree
41	-	0	0.47938 Hartree
42	-	0	0.50686 Hartree
43	-	0	0.52981 Hartree
44	-	0	0.53021 Hartree
45	-	0	0.54359 Hartree
46	-	0	0.59971 Hartree
47	-	0	0.61509 Hartree
48	-	0	0.63507 Hartree
49	-	0	0.66628 Hartree
50	-	0	0.66891 Hartree
51	-	0	0.73410 Hartree
52	-	0	0.74283 Hartree
53	-	0	0.77146 Hartree
54	-	0	0.77748 Hartree
55	-	0	0.82712 Hartree
56	-	0	0.83187 Hartree
57	-	0	0.84536 Hartree
58	-	0	0.87706 Hartree
59	-	0	0.88906 Hartree
60	-	0	0.89633 Hartree
61	-	0	0.89759 Hartree
62	-	0	0.91570 Hartree
63	-	0	0.92105 Hartree
64	-	0	0.95170 Hartree
65	-	0	0.96568 Hartree
66	-	0	0.97819 Hartree
67	-	0	0.99093 Hartree
68	-	0	1.01968 Hartree
69	-	0	1.12473 Hartree
70	-	0	1.30773 Hartree
71	-	0	1.33932 Hartree
72	-	0	1.39741 Hartree
73	-	0	1.39996 Hartree
74	-	0	1.49397 Hartree
75	-	0	1.56255 Hartree
76	-	0	1.57927 Hartree
77	-	0	1.59830 Hartree
78	-	0	1.63207 Hartree
79	-	0	1.64235 Hartree
80	-	0	1.76986 Hartree
81	-	0	1.77636 Hartree
82	-	0	1.81257 Hartree
83	-	0	1.85722 Hartree
84	-	0	1.90290 Hartree
85	-	0	1.92898 Hartree
86	-	0	1.99989 Hartree
87	-	0	2.00463 Hartree
88	-	0	2.04361 Hartree
89	-	0	2.09069 Hartree
90	-	0	2.09634 Hartree
91	-	0	2.11294 Hartree
92	-	0	2.24518 Hartree
93	-	0	2.25386 Hartree
94	-	0	2.25462 Hartree
95	-	0	2.28267 Hartree
96	-	0	2.31532 Hartree
97	-	0	2.41048 Hartree
98	-	0	2.43289 Hartree
99	-	0	2.51878 Hartree
100	-	0	2.63397 Hartree
101	-	0	2.78735 Hartree
102	-	0	2.89792 Hartree
103	-	0	2.94830 Hartree
104	-	0	3.51275 Hartree
105	-	0	4.11316 Hartree
106	-	0	4.17240 Hartree
107	-	0	4.28297 Hartree
108	-	0	4.33622 Hartree
109	-	0	4.57849 Hartree
110	-	0	4.83592 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.73484
2	C	-0.01971
3	C	-0.03082
4	C	-0.31096
5	C	-0.65942
6	H	0.23747
7	H	0.22792
8	H	0.23052
9	C	-0.65941
10	H	0.23743
11	H	0.23056
12	H	0.22791
13	H	0.25997
14	H	0.25446
15	H	0.25445
16	H	0.25447

Natural Atomic Orbitals

Display Range		- / 110
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999335174	-10.067603575 Hartree
2	C1 Val(2S)	1.107412433	-0.252965499 Hartree
3	C1 Ryd(3S)	0.001080989	1.379712124 Hartree
4	C1 Ryd(4S)	0.000002815	4.169969580 Hartree
5	C1 Val(2p)	1.106309924	-0.075350887 Hartree
6	C1 Ryd(3p)	0.000896337	0.487267820 Hartree
7	C1 Val(2p)	1.259084476	-0.093819443 Hartree
8	C1 Ryd(3p)	0.000336090	0.648431023 Hartree
9	C1 Val(2p)	1.256481295	-0.093494806 Hartree
10	C1 Ryd(3p)	0.000343093	0.645836747 Hartree
11	C1 Ryd(3d)	0.000550143	1.913232343 Hartree
12	C1 Ryd(3d)	0.000751442	2.010871231 Hartree
13	C1 Ryd(3d)	0.000767986	2.073246317 Hartree
14	C1 Ryd(3d)	0.000895506	2.263888829 Hartree
15	C1 Ryd(3d)	0.000588945	2.036068720 Hartree
16	C2 Cor(1S)	1.998498657	-10.015454889 Hartree
17	C2 Val(2S)	0.876253369	-0.063412629 Hartree
18	C2 Ryd(3S)	0.002367335	1.553432925 Hartree
19	C2 Ryd(4S)	0.000140948	3.104719132 Hartree
20	C2 Val(2p)	1.119753170	0.051954848 Hartree
21	C2 Ryd(3p)	0.002137825	1.512993827 Hartree
22	C2 Val(2p)	1.005762147	-0.050221345 Hartree
23	C2 Ryd(3p)	0.001716007	0.688563974 Hartree
24	C2 Val(2p)	1.008764949	-0.048852251 Hartree
25	C2 Ryd(3p)	0.001745372	0.704670464 Hartree
26	C2 Ryd(3d)	0.000912000	2.163703618 Hartree
27	C2 Ryd(3d)	0.000916431	2.217563909 Hartree
28	C2 Ryd(3d)	0.000038118	1.773405572 Hartree
29	C2 Ryd(3d)	0.000517586	2.809830491 Hartree
30	C2 Ryd(3d)	0.000187950	2.109601387 Hartree
31	C3 Cor(1S)	1.998565721	-10.006656853 Hartree
32	C3 Val(2S)	0.872279173	-0.057139832 Hartree
33	C3 Ryd(3S)	0.003694642	1.485592382 Hartree
34	C3 Ryd(4S)	0.000083548	3.372607138 Hartree
35	C3 Val(2p)	1.125164183	0.054839521 Hartree
36	C3 Ryd(3p)	0.002693522	1.570107544 Hartree
37	C3 Val(2p)	1.008501130	-0.048410735 Hartree
38	C3 Ryd(3p)	0.003062776	0.766820709 Hartree
39	C3 Val(2p)	1.011614118	-0.048638426 Hartree
40	C3 Ryd(3p)	0.002430703	0.745526158 Hartree
41	C3 Ryd(3d)	0.000990444	2.178201771 Hartree
42	C3 Ryd(3d)	0.000926047	2.236045945 Hartree
43	C3 Ryd(3d)	0.000016976	1.810652088 Hartree
44	C3 Ryd(3d)	0.000533386	2.805395711 Hartree
45	C3 Ryd(3d)	0.000264687	2.127787540 Hartree
46	C4 Cor(1S)	1.999151933	-10.066711735 Hartree
47	C4 Val(2S)	0.978803858	-0.203436310 Hartree
48	C4 Ryd(3S)	0.001507032	1.542043882 Hartree
49	C4 Ryd(4S)	0.000021276	4.405641503 Hartree
50	C4 Val(2p)	1.052779675	-0.066245852 Hartree
51	C4 Ryd(3p)	0.001696777	0.630922570 Hartree
52	C4 Val(2p)	1.059699519	-0.078664768 Hartree
53	C4 Ryd(3p)	0.001174594	0.728207682 Hartree
54	C4 Val(2p)	1.210116526	-0.085279273 Hartree
55	C4 Ryd(3p)	0.001933221	0.864931885 Hartree
56	C4 Ryd(3d)	0.000713073	2.125530491 Hartree
57	C4 Ryd(3d)	0.000488254	1.991517133 Hartree
58	C4 Ryd(3d)	0.000509761	2.079509810 Hartree
59	C4 Ryd(3d)	0.001044904	2.314840002 Hartree
60	C4 Ryd(3d)	0.001316801	2.246785563 Hartree
61	C5 Cor(1S)	1.999428628	-10.046095634 Hartree
62	C5 Val(2S)	1.103272436	-0.250164943 Hartree
63	C5 Ryd(3S)	0.000402452	1.269461714 Hartree
64	C5 Ryd(4S)	0.000015189	4.218222584 Hartree
65	C5 Val(2p)	1.206343625	-0.074800042 Hartree
66	C5 Ryd(3p)	0.001224614	0.688837193 Hartree
67	C5 Val(2p)	1.123776277	-0.069131686 Hartree
68	C5 Ryd(3p)	0.001676461	0.622657066 Hartree
69	C5 Val(2p)	1.218607137	-0.075280194 Hartree
70	C5 Ryd(3p)	0.001351162	0.642746898 Hartree
71	C5 Ryd(3d)	0.000486813	2.029357129 Hartree
72	C5 Ryd(3d)	0.000232913	1.915824485 Hartree
73	C5 Ryd(3d)	0.000495834	2.035096360 Hartree
74	C5 Ryd(3d)	0.000984960	2.161790599 Hartree
75	C5 Ryd(3d)	0.001120154	2.197770979 Hartree
76	H6 Val(1S)	0.761671306	0.097814308 Hartree
77	H6 Ryd(2S)	0.000863591	0.652581013 Hartree
78	H7 Val(1S)	0.771042319	0.087892038 Hartree
79	H7 Ryd(2S)	0.001041413	0.657852129 Hartree
80	H8 Val(1S)	0.768219071	0.092053232 Hartree
81	H8 Ryd(2S)	0.001257711	0.662629889 Hartree
82	C9 Cor(1S)	1.999428748	-10.046124929 Hartree
83	C9 Val(2S)	1.103317523	-0.250192039 Hartree
84	C9 Ryd(3S)	0.000402370	1.269482278 Hartree
85	C9 Ryd(4S)	0.000015159	4.218134588 Hartree
86	C9 Val(2p)	1.206284614	-0.074799666 Hartree
87	C9 Ryd(3p)	0.001223391	0.688720106 Hartree
88	C9 Val(2p)	1.123762522	-0.069136665 Hartree
89	C9 Ryd(3p)	0.001676927	0.622675694 Hartree
90	C9 Val(2p)	1.218622472	-0.075276963 Hartree
91	C9 Ryd(3p)	0.001350830	0.642786112 Hartree
92	C9 Ryd(3d)	0.000486145	2.029174697 Hartree
93	C9 Ryd(3d)	0.000232909	1.915852456 Hartree
94	C9 Ryd(3d)	0.000496452	2.035168699 Hartree
95	C9 Ryd(3d)	0.000985311	2.161749996 Hartree
96	C9 Ryd(3d)	0.001119682	2.197635159 Hartree
97	H10 Val(1S)	0.761707734	0.097779593 Hartree
98	H10 Ryd(2S)	0.000861839	0.652545853 Hartree
99	H11 Val(1S)	0.768180832	0.092094115 Hartree
100	H11 Ryd(2S)	0.001259403	0.662615614 Hartree
101	H12 Val(1S)	0.771044481	0.087895735 Hartree
102	H12 Ryd(2S)	0.001041671	0.657852132 Hartree
103	H13 Val(1S)	0.737916509	0.098296834 Hartree
104	H13 Ryd(2S)	0.002113375	0.653421528 Hartree
105	H14 Val(1S)	0.744507658	0.084240948 Hartree
106	H14 Ryd(2S)	0.001035607	0.639079751 Hartree
107	H15 Val(1S)	0.744514778	0.084253550 Hartree
108	H15 Ryd(2S)	0.001036513	0.639095617 Hartree
109	H16 Val(1S)	0.744478978	0.084269094 Hartree
110	H16 Ryd(2S)	0.001054727	0.639065914 Hartree

Natural Hybrid Orbitals

Display Range		- / 110
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(27.68%)p2.61(72.26%)d0.00(0.06%)	1.001085657	-0.076824103 Hartree
2	BD(1)C2(C1) 2s(47.59%)p1.10(52.38%)d0.00(0.03%)	0.997533610	-0.105223337 Hartree
3	BD(1)C1(H14) 1s(24.12%)p3.14(75.82%)d0.00(0.06%)	1.243886068	-0.139705388 Hartree
4	BD(1)H14(C1) 14s(100.00%)	0.744504813	0.085379441 Hartree
5	BD(1)C1(H15) 1s(24.12%)p3.14(75.83%)d0.00(0.06%)	1.243888015	-0.139689825 Hartree
6	BD(1)H15(C1) 15s(100.00%)	0.744511929	0.085392754 Hartree
7	BD(1)C1(H16) 1s(24.13%)p3.14(75.81%)d0.00(0.06%)	1.243934879	-0.139695419 Hartree
8	BD(1)H16(C1) 16s(100.00%)	0.744476005	0.085432567 Hartree
9	BD(1)C2(C3) 2s(52.35%)p0.91(47.60%)d0.00(0.04%)	1.001039018	0.105543434 Hartree
10	BD(1)C3(C2) 3s(52.11%)p0.92(47.85%)d0.00(0.04%)	1.004405161	0.100598217 Hartree
11	BD(2)C2(C3) 2s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.007510422	-0.048954869 Hartree
12	BD(2)C3(C2) 3s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.010462620	-0.047988303 Hartree
13	BD(3)C2(C3) 2s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.006281789	-0.048440757 Hartree
14	BD(3)C3(C2) 3s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.009063550	-0.046173752 Hartree
15	BD(1)C3(C4) 3s(47.81%)p1.09(52.15%)d0.00(0.03%)	0.996972763	-0.094225242 Hartree
16	BD(1)C4(C3) 4s(25.58%)p2.91(74.35%)d0.00(0.06%)	1.004209626	-0.069887184 Hartree
17	BD(1)C4(C5) 4s(26.18%)p2.82(73.79%)d0.00(0.04%)	1.026915697	-0.109879989 Hartree
18	BD(1)C5(C4) 5s(27.82%)p2.59(72.14%)d0.00(0.04%)	0.966334949	-0.090681071 Hartree
19	BD(1)C4(C9) 4s(26.17%)p2.82(73.79%)d0.00(0.04%)	1.026925743	-0.109911483 Hartree
20	BD(1)C9(C4) 9s(27.82%)p2.59(72.14%)d0.00(0.04%)	0.966322530	-0.090707417 Hartree
21	BD(1)C4(H13) 4s(22.11%)p3.52(77.82%)d0.00(0.07%)	1.246413718	-0.127483848 Hartree
22	BD(1)H13(C4) 13s(100.00%)	0.737901207	0.100986686 Hartree
23	BD(1)C5(H6) 5s(24.34%)p3.11(75.60%)d0.00(0.06%)	1.233896142	-0.120968459 Hartree
24	BD(1)H6(C5) 6s(100.00%)	0.761671162	0.098067536 Hartree
25	BD(1)C5(H7) 5s(23.84%)p3.19(76.09%)d0.00(0.06%)	1.224467100	-0.120165024 Hartree
26	BD(1)H7(C5) 7s(100.00%)	0.771041543	0.088472112 Hartree
27	BD(1)C5(H8) 5s(23.97%)p3.17(75.96%)d0.00(0.06%)	1.230993161	-0.122516402 Hartree
28	BD(1)H8(C5) 8s(100.00%)	0.768217365	0.092918482 Hartree
29	BD(1)C9(H10) 9s(24.34%)p3.11(75.60%)d0.00(0.06%)	1.233859969	-0.120966822 Hartree
30	BD(1)H10(C9) 10s(100.00%)	0.761707592	0.098031436 Hartree
31	BD(1)C9(H11) 9s(23.98%)p3.17(75.96%)d0.00(0.06%)	1.231032485	-0.122527558 Hartree
32	BD(1)H11(C9) 11s(100.00%)	0.768179123	0.092960145 Hartree
33	BD(1)C9(H12) 9s(23.84%)p3.19(76.09%)d0.00(0.06%)	1.224463492	-0.120162181 Hartree
34	BD(1)H12(C9) 12s(100.00%)	0.771043706	0.088475528 Hartree
35	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999335231	-10.067717416 Hartree
36	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998509427	-10.016272822 Hartree
37	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998569463	-10.007304044 Hartree
38	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999151681	-10.066884872 Hartree
39	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999428185	-10.045721846 Hartree
40	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999428297	-10.045750959 Hartree
41	RY*(1)C1 s(52.42%)p0.90(47.21%)d0.01(0.37%)	0.001186707	0.973826249 Hartree
42	RY*(2)C1 s(0.00%)p1.00(37.33%)d1.68(62.67%)	0.000707445	1.535449756 Hartree
43	RY*(3)C1 s(0.02%)p99.99(36.99%)d99.99(62.99%)	0.000707303	1.538802785 Hartree
44	RY*(4)C1 s(39.64%)p1.19(47.25%)d0.33(13.11%)	0.000083056	1.186385432 Hartree
45	RY*(5)C1 s(0.39%)p99.99(61.62%)d96.49(37.98%)	0.000010094	1.153641272 Hartree
46	RY*(6)C1 s(99.46%)p0.00(0.38%)d0.00(0.15%)	0.000000859	4.073828962 Hartree
47	RY*(7)C1 s(0.00%)p1.00(60.49%)d0.65(39.51%)	0.000008804	1.160260153 Hartree
48	RY*(8)C1 s(0.00%)p1.00(2.27%)d43.09(97.73%)	0.000000478	1.935470523 Hartree
49	RY*(9)C1 s(6.55%)p0.82(5.35%)d13.46(88.11%)	0.000001619	2.071042729 Hartree
50	RY*(10)C1 s(1.47%)p0.95(1.40%)d66.23(97.14%)	0.000000432	1.980214815 Hartree
51	RY*(1)C2 s(52.44%)p0.90(47.37%)d0.00(0.20%)	0.004209958	1.931675834 Hartree
52	RY*(2)C2 s(0.00%)p1.00(80.77%)d0.24(19.23%)	0.002133600	0.974315072 Hartree
53	RY*(3)C2 s(0.34%)p99.99(80.10%)d58.26(19.56%)	0.002105868	0.985319640 Hartree
54	RY*(4)C2 s(47.50%)p1.10(52.48%)d0.00(0.02%)	0.000298350	1.081171524 Hartree
55	RY*(5)C2 s(96.25%)p0.01(0.88%)d0.03(2.86%)	0.000053104	3.250121371 Hartree
56	RY*(6)C2 s(0.00%)p1.00(19.18%)d4.21(80.82%)	0.000012488	1.876665547 Hartree
57	RY*(7)C2 s(2.92%)p6.23(18.17%)d27.05(78.92%)	0.000005067	1.927205075 Hartree
58	RY*(8)C2 s(0.52%)p1.34(0.69%)d99.99(98.79%)	0.000013771	2.741807076 Hartree
59	RY*(9)C2 s(0.01%)p1.00(0.10%)d99.99(99.89%)	0.000000339	1.773385136 Hartree
60	RY*(10)C2 s(0.10%)p4.12(0.40%)d99.99(99.50%)	0.000005054	2.084181108 Hartree
61	RY*(1)C3 s(64.84%)p0.49(31.56%)d0.06(3.60%)	0.003884131	1.369791451 Hartree
62	RY*(2)C3 s(0.00%)p1.00(87.58%)d0.14(12.42%)	0.003482042	0.930712782 Hartree
63	RY*(3)C3 s(13.07%)p5.96(77.93%)d0.69(9.01%)	0.002734258	1.360240434 Hartree
64	RY*(4)C3 s(22.70%)p3.19(72.44%)d0.21(4.87%)	0.001150418	1.268813085 Hartree
65	RY*(5)C3 s(37.46%)p0.02(0.73%)d1.65(61.81%)	0.000040518	3.700282600 Hartree
66	RY*(6)C3 s(0.00%)p1.00(12.47%)d7.02(87.53%)	0.000017806	2.011387340 Hartree
67	RY*(7)C3 s(14.72%)p0.86(12.59%)d4.94(72.70%)	0.000005977	2.142835571 Hartree
68	RY*(8)C3 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000008198	1.811352351 Hartree
69	RY*(9)C3 s(43.81%)p0.06(2.43%)d1.23(53.76%)	0.000012264	2.588201816 Hartree
70	RY*(10)C3 s(3.48%)p0.69(2.40%)d27.06(94.12%)	0.000011887	1.904206355 Hartree
71	RY*(1)C4 s(8.41%)p8.57(72.13%)d2.31(19.45%)	0.002259755	1.269815564 Hartree
72	RY*(2)C4 s(25.85%)p2.66(68.75%)d0.21(5.40%)	0.002013704	0.951421339 Hartree
73	RY*(3)C4 s(0.00%)p1.00(92.93%)d0.08(7.07%)	0.001158716	0.871387856 Hartree
74	RY*(4)C4 s(40.16%)p0.32(12.84%)d1.17(47.00%)	0.000686925	1.630700509 Hartree
75	RY*(5)C4 s(0.00%)p1.00(0.67%)d99.99(99.33%)	0.000586869	2.066332773 Hartree
76	RY*(6)C4 s(10.91%)p0.28(3.06%)d7.88(86.03%)	0.000275193	2.011856053 Hartree
77	RY*(7)C4 s(14.81%)p1.72(25.54%)d4.03(59.64%)	0.000166809	1.815510987 Hartree
78	RY*(8)C4 s(0.00%)p1.00(6.44%)d14.52(93.56%)	0.000154129	1.991250869 Hartree
79	RY*(9)C4 s(98.91%)p0.01(0.64%)d0.00(0.45%)	0.000016215	4.369370847 Hartree
80	RY*(10)C4 s(0.90%)p19.25(17.23%)d91.48(81.88%)	0.000022424	1.935993163 Hartree
81	RY*(1)C5 s(3.27%)p26.17(85.59%)d3.41(11.14%)	0.002207740	0.908106851 Hartree
82	RY*(2)C5 s(0.38%)p99.99(82.76%)d43.90(16.86%)	0.001404305	0.957312097 Hartree
83	RY*(3)C5 s(45.23%)p1.06(48.13%)d0.15(6.63%)	0.000459031	0.993694027 Hartree
84	RY*(4)C5 s(47.07%)p0.94(44.32%)d0.18(8.61%)	0.000141450	1.200610047 Hartree
85	RY*(5)C5 s(0.18%)p97.34(17.78%)d99.99(82.04%)	0.000055129	1.858925568 Hartree
86	RY*(6)C5 s(0.22%)p12.02(2.65%)d99.99(97.13%)	0.000007547	2.026362474 Hartree
87	RY*(7)C5 s(0.24%)p6.07(1.47%)d99.99(98.28%)	0.000004346	1.903875892 Hartree
88	RY*(8)C5 s(2.00%)p3.25(6.49%)d45.77(91.51%)	0.000005756	1.956395259 Hartree
89	RY*(9)C5 s(4.46%)p2.01(8.98%)d19.41(86.56%)	0.000013557	1.998500705 Hartree
90	RY*(10)C5 s(96.97%)p0.02(2.04%)d0.01(1.00%)	0.000000259	3.962562391 Hartree
91	RY*(1)H6 s(100.00%)	0.000863735	0.652327785 Hartree
92	RY*(1)H7 s(100.00%)	0.001042190	0.657272055 Hartree
93	RY*(1)H8 s(100.00%)	0.001259417	0.661764639 Hartree
94	RY*(1)C9 s(3.28%)p26.07(85.58%)d3.39(11.13%)	0.002207777	0.907977486 Hartree
95	RY*(2)C9 s(0.38%)p99.99(82.76%)d44.10(16.86%)	0.001403694	0.957309846 Hartree
96	RY*(3)C9 s(45.19%)p1.07(48.17%)d0.15(6.63%)	0.000458971	0.993397443 Hartree
97	RY*(4)C9 s(47.09%)p0.94(44.31%)d0.18(8.60%)	0.000141367	1.200499551 Hartree
98	RY*(5)C9 s(0.19%)p92.94(17.73%)d99.99(82.08%)	0.000055082	1.859727057 Hartree
99	RY*(6)C9 s(0.22%)p12.06(2.64%)d99.99(97.14%)	0.000007578	2.026416027 Hartree
100	RY*(7)C9 s(0.25%)p6.04(1.48%)d99.99(98.27%)	0.000004301	1.903689739 Hartree
101	RY*(8)C9 s(2.00%)p3.25(6.49%)d45.75(91.51%)	0.000005759	1.956361579 Hartree
102	RY*(9)C9 s(4.46%)p2.02(9.01%)d19.39(86.53%)	0.000013493	1.998243163 Hartree
103	RY*(10)C9 s(96.96%)p0.02(2.03%)d0.01(1.00%)	0.000000260	3.962342570 Hartree
104	RY*(1)H10 s(100.00%)	0.000861981	0.652294010 Hartree
105	RY*(1)H11 s(100.00%)	0.001261112	0.661749584 Hartree
106	RY*(1)H12 s(100.00%)	0.001042446	0.657272339 Hartree
107	RY*(1)H13 s(100.00%)	0.002128677	0.650731677 Hartree
108	RY*(1)H14 s(100.00%)	0.001038452	0.637941258 Hartree
109	RY*(1)H15 s(100.00%)	0.001039362	0.637956413 Hartree
110	RY*(1)H16 s(100.00%)	0.001057700	0.637902442 Hartree

Natural Bond Orbitals

Display Range		- / 110
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	240, 241	1.987754925	-0.663038961 Hartree
2	BD(1)C1-H14	242, 243	1.977053213	-0.500603025 Hartree
3	BD(1)C1-H15	244, 245	1.977057249	-0.500581798 Hartree
4	BD(1)C1-H16	246, 247	1.977054438	-0.500588737 Hartree
5	BD(1)C2-C3	248, 249	1.981590948	-0.823796410 Hartree
6	BD(2)C2-C3	250, 251	1.965992481	-0.254584392 Hartree
7	BD(3)C2-C3	252, 253	1.965688307	-0.254191630 Hartree
8	BD(1)C3-C4	254, 255	1.976262362	-0.647297032 Hartree
9	BD(1)C4-C5	256, 257	1.974876673	-0.579052545 Hartree
10	BD(1)C4-C9	258, 259	1.974864443	-0.578944486 Hartree
11	BD(1)C4-H13	260, 261	1.961162954	-0.480224569 Hartree
12	BD(1)C5-H6	262, 263	1.990543750	-0.488468157 Hartree
13	BD(1)C5-H7	264, 265	1.988908166	-0.488710646 Hartree
14	BD(1)C5-H8	266, 267	1.991438614	-0.487695130 Hartree
15	BD(1)C9-H10	268, 269	1.990550063	-0.488478240 Hartree
16	BD(1)C9-H11	270, 271	1.991445807	-0.487714062 Hartree
17	BD(1)C9-H12	272, 273	1.988912584	-0.488721331 Hartree
18	CR(1)C1	274	1.999335231	-10.067717416 Hartree
19	CR(1)C2	275	1.998509427	-10.016272822 Hartree
20	CR(1)C3	276	1.998569463	-10.007304044 Hartree
21	CR(1)C4	277	1.999151681	-10.066884872 Hartree
22	CR(1)C5	278	1.999428185	-10.045721846 Hartree
23	CR(1)C9	279	1.999428297	-10.045750959 Hartree
24	RY*(1)C1	280	0.001186707	0.973826249 Hartree
25	RY*(2)C1	281	0.000707445	1.535449756 Hartree
26	RY*(3)C1	282	0.000707303	1.538802785 Hartree
27	RY*(4)C1	283	0.000083056	1.186385432 Hartree
28	RY*(5)C1	284	0.000010094	1.153641272 Hartree
29	RY*(6)C1	285	0.000000859	4.073828962 Hartree
30	RY*(7)C1	286	0.000008804	1.160260153 Hartree
31	RY*(8)C1	287	0.000000478	1.935470523 Hartree
32	RY*(9)C1	288	0.000001619	2.071042729 Hartree
33	RY*(10)C1	289	0.000000432	1.980214815 Hartree
34	RY*(1)C2	290	0.004209958	1.931675834 Hartree
35	RY*(2)C2	291	0.002133600	0.974315072 Hartree
36	RY*(3)C2	292	0.002105868	0.985319640 Hartree
37	RY*(4)C2	293	0.000298350	1.081171524 Hartree
38	RY*(5)C2	294	0.000053104	3.250121371 Hartree
39	RY*(6)C2	295	0.000012488	1.876665547 Hartree
40	RY*(7)C2	296	0.000005067	1.927205075 Hartree
41	RY*(8)C2	297	0.000013771	2.741807076 Hartree
42	RY*(9)C2	298	0.000000339	1.773385136 Hartree
43	RY*(10)C2	299	0.000005054	2.084181108 Hartree
44	RY*(1)C3	300	0.003884131	1.369791451 Hartree
45	RY*(2)C3	301	0.003482042	0.930712782 Hartree
46	RY*(3)C3	302	0.002734258	1.360240434 Hartree
47	RY*(4)C3	303	0.001150418	1.268813085 Hartree
48	RY*(5)C3	304	0.000040518	3.700282600 Hartree
49	RY*(6)C3	305	0.000017806	2.011387340 Hartree
50	RY*(7)C3	306	0.000005977	2.142835571 Hartree
51	RY*(8)C3	307	0.000008198	1.811352351 Hartree
52	RY*(9)C3	308	0.000012264	2.588201816 Hartree
53	RY*(10)C3	309	0.000011887	1.904206355 Hartree
54	RY*(1)C4	310	0.002259755	1.269815564 Hartree
55	RY*(2)C4	311	0.002013704	0.951421339 Hartree
56	RY*(3)C4	312	0.001158716	0.871387856 Hartree
57	RY*(4)C4	313	0.000686925	1.630700509 Hartree
58	RY*(5)C4	314	0.000586869	2.066332773 Hartree
59	RY*(6)C4	315	0.000275193	2.011856053 Hartree
60	RY*(7)C4	316	0.000166809	1.815510987 Hartree
61	RY*(8)C4	317	0.000154129	1.991250869 Hartree
62	RY*(9)C4	318	0.000016215	4.369370847 Hartree
63	RY*(10)C4	319	0.000022424	1.935993163 Hartree
64	RY*(1)C5	320	0.002207740	0.908106851 Hartree
65	RY*(2)C5	321	0.001404305	0.957312097 Hartree
66	RY*(3)C5	322	0.000459031	0.993694027 Hartree
67	RY*(4)C5	323	0.000141450	1.200610047 Hartree
68	RY*(5)C5	324	0.000055129	1.858925568 Hartree
69	RY*(6)C5	325	0.000007547	2.026362474 Hartree
70	RY*(7)C5	326	0.000004346	1.903875892 Hartree
71	RY*(8)C5	327	0.000005756	1.956395259 Hartree
72	RY*(9)C5	328	0.000013557	1.998500705 Hartree
73	RY*(10)C5	329	0.000000259	3.962562391 Hartree
74	RY*(1)H6	330	0.000863735	0.652327785 Hartree
75	RY*(1)H7	331	0.001042190	0.657272055 Hartree
76	RY*(1)H8	332	0.001259417	0.661764639 Hartree
77	RY*(1)C9	333	0.002207777	0.907977486 Hartree
78	RY*(2)C9	334	0.001403694	0.957309846 Hartree
79	RY*(3)C9	335	0.000458971	0.993397443 Hartree
80	RY*(4)C9	336	0.000141367	1.200499551 Hartree
81	RY*(5)C9	337	0.000055082	1.859727057 Hartree
82	RY*(6)C9	338	0.000007578	2.026416027 Hartree
83	RY*(7)C9	339	0.000004301	1.903689739 Hartree
84	RY*(8)C9	340	0.000005759	1.956361579 Hartree
85	RY*(9)C9	341	0.000013493	1.998243163 Hartree
86	RY*(10)C9	342	0.000000260	3.962342570 Hartree
87	RY*(1)H10	343	0.000861981	0.652294010 Hartree
88	RY*(1)H11	344	0.001261112	0.661749584 Hartree
89	RY*(1)H12	345	0.001042446	0.657272339 Hartree
90	RY*(1)H13	346	0.002128677	0.650731677 Hartree
91	RY*(1)H14	347	0.001038452	0.637941258 Hartree
92	RY*(1)H15	348	0.001039362	0.637956413 Hartree
93	RY*(1)H16	349	0.001057700	0.637902442 Hartree
94	BD*(1)C1-C2		0.010864341	0.480991521 Hartree
95	BD*(1)C1-H14		0.011337668	0.446277077 Hartree
96	BD*(1)C1-H15		0.011342695	0.446284727 Hartree
97	BD*(1)C1-H16		0.011356446	0.446325884 Hartree
98	BD*(1)C2-C3		0.023853229	1.029938061 Hartree
99	BD*(2)C2-C3		0.051980560	0.157641220 Hartree
100	BD*(3)C2-C3		0.049657032	0.159577120 Hartree
101	BD*(1)C3-C4		0.024920026	0.483184606 Hartree
102	BD*(1)C4-C5		0.018373971	0.378491484 Hartree
103	BD*(1)C4-C9		0.018383829	0.378325586 Hartree
104	BD*(1)C4-H13		0.023151971	0.453727407 Hartree
105	BD*(1)C5-H6		0.005023554	0.465567234 Hartree
106	BD*(1)C5-H7		0.006600477	0.457017734 Hartree
107	BD*(1)C5-H8		0.007771912	0.458097209 Hartree
108	BD*(1)C9-H10		0.005017497	0.465542854 Hartree
109	BD*(1)C9-H11		0.007765801	0.458146649 Hartree
110	BD*(1)C9-H12		0.006594613	0.457034678 Hartree

Quote

QED = W**5 (WHICH WAS WHAT WE WANTED)

WebMO Job Summary

200947: 4-methyl-2-pentyne, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote