WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water)
Stoichiometry	C₅H₁₂
Symmetry	C2V
Basis	6-31G(d)
RHF Energy	-196.332718014 Hartree
MP2 Energy	-196.99200638536 Hartree
Dipole Moment	0.0714 Debye
Server	batch (360133)
CPU time	14.5 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	17.0256970	0.56791612149
b	1.9495892	0.06503129575
c	1.8494706	0.06169169873

Partial Charges

Atom	Symbol	Charge
1	C	-0.483211
2	C	-0.301378
3	C	-0.298548
4	C	-0.301378
5	C	-0.483211
6	H	0.161328
7	H	0.157093
8	H	0.157093
9	H	0.153560
10	H	0.153560
11	H	0.151228
12	H	0.151228
13	H	0.153560
14	H	0.153560
15	H	0.157093
16	H	0.161328
17	H	0.157093

Molecular Orbitals

Display Range		- / 99
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-11.21469 Hartree
2	B2	2	-11.21463 Hartree
3	A1	2	-11.21218 Hartree
4	B2	2	-11.20981 Hartree
5	A1	2	-11.20981 Hartree
6	A1	2	-1.07832 Hartree
7	B2	2	-1.01316 Hartree
8	A1	2	-0.91710 Hartree
9	B2	2	-0.81778 Hartree
10	A1	2	-0.78224 Hartree
11	B1	2	-0.64455 Hartree
12	B2	2	-0.59615 Hartree
13	A2	2	-0.59117 Hartree
14	A1	2	-0.55200 Hartree
15	A1	2	-0.54595 Hartree
16	B1	2	-0.52473 Hartree
17	B2	2	-0.49299 Hartree
18	A2	2	-0.47446 Hartree
19	A1	2	-0.45985 Hartree
20	B1	2	-0.45658 Hartree
21	B2	2	-0.44537 Hartree
22	A1	0	0.23178 Hartree
23	B2	0	0.25160 Hartree
24	B1	0	0.27397 Hartree
25	A1	0	0.27989 Hartree
26	A1	0	0.30289 Hartree
27	B2	0	0.32630 Hartree
28	A2	0	0.32851 Hartree
29	A1	0	0.33197 Hartree
30	B1	0	0.34697 Hartree
31	B2	0	0.35273 Hartree
32	A2	0	0.35424 Hartree
33	B1	0	0.36506 Hartree
34	A1	0	0.39666 Hartree
35	B2	0	0.42795 Hartree
36	A1	0	0.45340 Hartree
37	B2	0	0.46208 Hartree
38	A1	0	0.69091 Hartree
39	A1	0	0.71685 Hartree
40	B2	0	0.71799 Hartree
41	A2	0	0.75143 Hartree
42	B1	0	0.76460 Hartree
43	B1	0	0.80867 Hartree
44	B2	0	0.81733 Hartree
45	A1	0	0.89059 Hartree
46	B2	0	0.92428 Hartree
47	A2	0	0.95159 Hartree
48	A1	0	0.96964 Hartree
49	A1	0	1.01589 Hartree
50	B2	0	1.05138 Hartree
51	B1	0	1.09583 Hartree
52	B1	0	1.12303 Hartree
53	B2	0	1.16454 Hartree
54	A1	0	1.16720 Hartree
55	A2	0	1.17240 Hartree
56	A1	0	1.19555 Hartree
57	B1	0	1.20410 Hartree
58	A2	0	1.20726 Hartree
59	B2	0	1.20960 Hartree
60	A1	0	1.21337 Hartree
61	B2	0	1.22083 Hartree
62	A1	0	1.22466 Hartree
63	A1	0	1.26187 Hartree
64	B2	0	1.26287 Hartree
65	B1	0	1.34791 Hartree
66	B2	0	1.58485 Hartree
67	A1	0	1.67982 Hartree
68	A2	0	1.68662 Hartree
69	A1	0	1.73161 Hartree
70	B2	0	1.74541 Hartree
71	B2	0	1.84779 Hartree
72	A1	0	1.98190 Hartree
73	B1	0	2.09127 Hartree
74	A1	0	2.09229 Hartree
75	A2	0	2.21890 Hartree
76	B2	0	2.22521 Hartree
77	A1	0	2.26040 Hartree
78	B2	0	2.29395 Hartree
79	B1	0	2.30902 Hartree
80	A1	0	2.32935 Hartree
81	B2	0	2.33648 Hartree
82	A2	0	2.41480 Hartree
83	A1	0	2.55215 Hartree
84	B1	0	2.56526 Hartree
85	B1	0	2.62558 Hartree
86	B2	0	2.65468 Hartree
87	A2	0	2.66534 Hartree
88	A2	0	2.74572 Hartree
89	B1	0	2.77425 Hartree
90	A1	0	2.77615 Hartree
91	A1	0	2.92190 Hartree
92	B2	0	2.93027 Hartree
93	A1	0	3.09785 Hartree
94	B2	0	3.15217 Hartree
95	A1	0	4.55941 Hartree
96	B2	0	4.64546 Hartree
97	A1	0	4.74935 Hartree
98	B2	0	4.84218 Hartree
99	A1	0	4.97550 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.63541
2	C	-0.42501
3	C	-0.42817
4	C	-0.42501
5	C	-0.63541
6	H	0.21767
7	H	0.21136
8	H	0.21136
9	H	0.21211
10	H	0.21211
11	H	0.20987
12	H	0.20987
13	H	0.21211
14	H	0.21211
15	H	0.21136
16	H	0.21767
17	H	0.21136

Natural Atomic Orbitals

Display Range		- / 99
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999483721	-11.070230943 Hartree
2	C1 Val(2S)	1.095276956	-0.272628096 Hartree
3	C1 Ryd(3S)	0.000429536	1.499749186 Hartree
4	C1 Ryd(4S)	0.000008329	4.668780257 Hartree
5	C1 Val(2p)	1.222177057	-0.059107067 Hartree
6	C1 Ryd(3p)	0.001465000	0.863160153 Hartree
7	C1 Val(2p)	1.128496454	-0.041974091 Hartree
8	C1 Ryd(3p)	0.001894337	0.845297475 Hartree
9	C1 Val(2p)	1.178280948	-0.050335013 Hartree
10	C1 Ryd(3p)	0.001787808	0.845722556 Hartree
11	C1 Ryd(3d)	0.000073595	2.125015676 Hartree
12	C1 Ryd(3d)	0.002216382	2.534007453 Hartree
13	C1 Ryd(3d)	0.001769222	2.569296994 Hartree
14	C1 Ryd(3d)	0.001964286	2.556627800 Hartree
15	C1 Ryd(3d)	0.000081468	2.107974494 Hartree
16	C2 Cor(1S)	1.999361613	-11.068259034 Hartree
17	C2 Val(2S)	1.029425081	-0.237686759 Hartree
18	C2 Ryd(3S)	0.000978163	1.623385414 Hartree
19	C2 Ryd(4S)	0.000012212	4.725990024 Hartree
20	C2 Val(2p)	1.219225558	-0.053150880 Hartree
21	C2 Ryd(3p)	0.003584538	1.028774178 Hartree
22	C2 Val(2p)	1.028509295	-0.020987156 Hartree
23	C2 Ryd(3p)	0.002349798	0.897303749 Hartree
24	C2 Val(2p)	1.133901024	-0.040060395 Hartree
25	C2 Ryd(3p)	0.001380955	0.856275123 Hartree
26	C2 Ryd(3d)	0.000163630	2.180251374 Hartree
27	C2 Ryd(3d)	0.002452489	2.552676940 Hartree
28	C2 Ryd(3d)	0.001579897	2.636092330 Hartree
29	C2 Ryd(3d)	0.001943099	2.599412438 Hartree
30	C2 Ryd(3d)	0.000138162	2.172384774 Hartree
31	C3 Cor(1S)	1.999343291	-11.063870215 Hartree
32	C3 Val(2S)	1.026970705	-0.233340979 Hartree
33	C3 Ryd(3S)	0.001198649	1.624801314 Hartree
34	C3 Ryd(4S)	0.000013015	4.722194890 Hartree
35	C3 Val(2p)	1.218024141	-0.053777067 Hartree
36	C3 Ryd(3p)	0.003680815	1.064607786 Hartree
37	C3 Val(2p)	1.032358306	-0.022179530 Hartree
38	C3 Ryd(3p)	0.003456097	0.970355084 Hartree
39	C3 Val(2p)	1.135147983	-0.039304321 Hartree
40	C3 Ryd(3p)	0.001673214	0.885522140 Hartree
41	C3 Ryd(3d)	0.000159258	2.188158147 Hartree
42	C3 Ryd(3d)	0.002485801	2.552234161 Hartree
43	C3 Ryd(3d)	0.001590601	2.643811768 Hartree
44	C3 Ryd(3d)	0.001928130	2.612403411 Hartree
45	C3 Ryd(3d)	0.000142292	2.177266127 Hartree
46	C4 Cor(1S)	1.999361613	-11.068259034 Hartree
47	C4 Val(2S)	1.029425081	-0.237686759 Hartree
48	C4 Ryd(3S)	0.000978163	1.623385414 Hartree
49	C4 Ryd(4S)	0.000012212	4.725990024 Hartree
50	C4 Val(2p)	1.219225558	-0.053150880 Hartree
51	C4 Ryd(3p)	0.003584538	1.028774178 Hartree
52	C4 Val(2p)	1.028509295	-0.020987156 Hartree
53	C4 Ryd(3p)	0.002349798	0.897303749 Hartree
54	C4 Val(2p)	1.133901024	-0.040060395 Hartree
55	C4 Ryd(3p)	0.001380955	0.856275123 Hartree
56	C4 Ryd(3d)	0.000163630	2.180251374 Hartree
57	C4 Ryd(3d)	0.002452489	2.552676940 Hartree
58	C4 Ryd(3d)	0.001579897	2.636092330 Hartree
59	C4 Ryd(3d)	0.001943099	2.599412438 Hartree
60	C4 Ryd(3d)	0.000138162	2.172384774 Hartree
61	C5 Cor(1S)	1.999483721	-11.070230943 Hartree
62	C5 Val(2S)	1.095276956	-0.272628096 Hartree
63	C5 Ryd(3S)	0.000429536	1.499749186 Hartree
64	C5 Ryd(4S)	0.000008329	4.668780257 Hartree
65	C5 Val(2p)	1.222177057	-0.059107067 Hartree
66	C5 Ryd(3p)	0.001465000	0.863160153 Hartree
67	C5 Val(2p)	1.128496454	-0.041974091 Hartree
68	C5 Ryd(3p)	0.001894337	0.845297475 Hartree
69	C5 Val(2p)	1.178280948	-0.050335013 Hartree
70	C5 Ryd(3p)	0.001787808	0.845722556 Hartree
71	C5 Ryd(3d)	0.000073595	2.125015676 Hartree
72	C5 Ryd(3d)	0.002216382	2.534007453 Hartree
73	C5 Ryd(3d)	0.001769222	2.569296994 Hartree
74	C5 Ryd(3d)	0.001964286	2.556627800 Hartree
75	C5 Ryd(3d)	0.000081468	2.107974494 Hartree
76	H6 Val(1S)	0.781657907	0.180038694 Hartree
77	H6 Ryd(2S)	0.000667151	0.825778365 Hartree
78	H7 Val(1S)	0.787709920	0.172954090 Hartree
79	H7 Ryd(2S)	0.000927152	0.842489234 Hartree
80	H8 Val(1S)	0.787709920	0.172954090 Hartree
81	H8 Ryd(2S)	0.000927152	0.842489234 Hartree
82	H9 Val(1S)	0.786472096	0.179243813 Hartree
83	H9 Ryd(2S)	0.001417265	0.849730914 Hartree
84	H10 Val(1S)	0.786472096	0.179243813 Hartree
85	H10 Ryd(2S)	0.001417265	0.849730914 Hartree
86	H11 Val(1S)	0.788624295	0.175897032 Hartree
87	H11 Ryd(2S)	0.001501022	0.860013048 Hartree
88	H12 Val(1S)	0.788624295	0.175897032 Hartree
89	H12 Ryd(2S)	0.001501022	0.860013048 Hartree
90	H13 Val(1S)	0.786472096	0.179243813 Hartree
91	H13 Ryd(2S)	0.001417265	0.849730914 Hartree
92	H14 Val(1S)	0.786472096	0.179243813 Hartree
93	H14 Ryd(2S)	0.001417265	0.849730914 Hartree
94	H15 Val(1S)	0.787709920	0.172954090 Hartree
95	H15 Ryd(2S)	0.000927152	0.842489234 Hartree
96	H16 Val(1S)	0.781657907	0.180038694 Hartree
97	H16 Ryd(2S)	0.000667151	0.825778365 Hartree
98	H17 Val(1S)	0.787709920	0.172954090 Hartree
99	H17 Ryd(2S)	0.000927152	0.842489234 Hartree

Natural Hybrid Orbitals

Display Range		- / 99
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(28.56%)p2.50(71.34%)d0.00(0.10%)	0.995133095	-0.054003885 Hartree
2	BD(1)C2(C1) 2s(27.19%)p2.67(72.70%)d0.00(0.11%)	1.001899642	-0.058496120 Hartree
3	BD(1)C1(H15) 1s(23.69%)p3.22(76.18%)d0.01(0.13%)	1.210900843	-0.115274336 Hartree
4	BD(1)H15(C1) 15s(100.00%)	0.787709166	0.173631032 Hartree
5	BD(1)C1(H16) 1s(24.06%)p3.15(75.82%)d0.01(0.13%)	1.214225320	-0.114250732 Hartree
6	BD(1)H16(C1) 16s(100.00%)	0.781657841	0.180239190 Hartree
7	BD(1)C1(H17) 1s(23.69%)p3.22(76.18%)d0.01(0.13%)	1.210900843	-0.115274336 Hartree
8	BD(1)H17(C1) 17s(100.00%)	0.787709166	0.173631032 Hartree
9	BD(1)C2(C3) 2s(27.48%)p2.63(72.41%)d0.00(0.11%)	0.996538678	-0.051066945 Hartree
10	BD(1)C3(C2) 3s(27.60%)p2.62(72.29%)d0.00(0.11%)	1.001160332	-0.053239222 Hartree
11	BD(1)C2(H13) 2s(22.68%)p3.40(77.19%)d0.01(0.13%)	1.209656421	-0.107975692 Hartree
12	BD(1)H13(C2) 13s(100.00%)	0.786468192	0.180800535 Hartree
13	BD(1)C2(H14) 2s(22.68%)p3.40(77.19%)d0.01(0.13%)	1.209656421	-0.107975692 Hartree
14	BD(1)H14(C2) 14s(100.00%)	0.786468192	0.180800535 Hartree
15	BD(1)C3(C4) 3s(27.60%)p2.62(72.29%)d0.00(0.11%)	1.001160332	-0.053239222 Hartree
16	BD(1)C4(C3) 4s(27.48%)p2.63(72.41%)d0.00(0.11%)	0.996538678	-0.051066945 Hartree
17	BD(1)C3(H11) 3s(22.42%)p3.45(77.44%)d0.01(0.13%)	1.208167679	-0.108397376 Hartree
18	BD(1)H11(C3) 11s(100.00%)	0.788619687	0.177577665 Hartree
19	BD(1)C3(H12) 3s(22.42%)p3.45(77.44%)d0.01(0.13%)	1.208167679	-0.108397376 Hartree
20	BD(1)H12(C3) 12s(100.00%)	0.788619687	0.177577665 Hartree
21	BD(1)C4(C5) 4s(27.19%)p2.67(72.70%)d0.00(0.11%)	1.001899642	-0.058496120 Hartree
22	BD(1)C5(C4) 5s(28.56%)p2.50(71.34%)d0.00(0.10%)	0.995133095	-0.054003885 Hartree
23	BD(1)C4(H9) 4s(22.68%)p3.40(77.19%)d0.01(0.13%)	1.209656421	-0.107975692 Hartree
24	BD(1)H9(C4) 9s(100.00%)	0.786468192	0.180800535 Hartree
25	BD(1)C4(H10) 4s(22.68%)p3.40(77.19%)d0.01(0.13%)	1.209656421	-0.107975692 Hartree
26	BD(1)H10(C4) 10s(100.00%)	0.786468192	0.180800535 Hartree
27	BD(1)C5(H6) 5s(24.06%)p3.15(75.82%)d0.01(0.13%)	1.214225320	-0.114250732 Hartree
28	BD(1)H6(C5) 6s(100.00%)	0.781657841	0.180239190 Hartree
29	BD(1)C5(H7) 5s(23.69%)p3.22(76.18%)d0.01(0.13%)	1.210900843	-0.115274336 Hartree
30	BD(1)H7(C5) 7s(100.00%)	0.787709166	0.173631032 Hartree
31	BD(1)C5(H8) 5s(23.69%)p3.22(76.18%)d0.01(0.13%)	1.210900843	-0.115274336 Hartree
32	BD(1)H8(C5) 8s(100.00%)	0.787709166	0.173631032 Hartree
33	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999484122	-11.070002562 Hartree
34	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999361873	-11.068093944 Hartree
35	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999343582	-11.063701984 Hartree
36	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999361873	-11.068093944 Hartree
37	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999484122	-11.070002562 Hartree
38	RY*(1)C1 s(2.35%)p37.97(89.23%)d3.58(8.42%)	0.002602419	1.111840631 Hartree
39	RY*(2)C1 s(0.00%)p1.00(84.57%)d0.18(15.43%)	0.001678378	1.140265922 Hartree
40	RY*(3)C1 s(21.68%)p3.50(75.81%)d0.12(2.51%)	0.000297027	0.957820531 Hartree
41	RY*(4)C1 s(62.49%)p0.31(19.42%)d0.29(18.08%)	0.000166065	1.665061875 Hartree
42	RY*(5)C1 s(99.03%)p0.01(0.95%)d0.00(0.02%)	0.000000261	4.511745314 Hartree
43	RY*(6)C1 s(0.00%)p1.00(4.49%)d21.28(95.51%)	0.000006450	2.097213578 Hartree
44	RY*(7)C1 s(0.00%)p1.00(11.12%)d8.00(88.88%)	0.000000138	2.278126483 Hartree
45	RY*(8)C1 s(0.41%)p10.94(4.49%)d99.99(95.10%)	0.000001249	2.466511463 Hartree
46	RY*(9)C1 s(14.04%)p0.69(9.67%)d5.43(76.29%)	0.000008401	2.144750318 Hartree
47	RY*(10)C1 s(0.00%)p1.00(0.74%)d99.99(99.26%)	0.000000488	2.216826572 Hartree
48	RY*(1)C2 s(0.00%)p1.00(89.44%)d0.12(10.56%)	0.003554822	1.268107086 Hartree
49	RY*(2)C2 s(6.18%)p14.32(88.48%)d0.86(5.34%)	0.002617208	1.087614355 Hartree
50	RY*(3)C2 s(6.87%)p11.20(76.95%)d2.36(16.18%)	0.001112950	1.144336024 Hartree
51	RY*(4)C2 s(84.89%)p0.12(10.23%)d0.06(4.88%)	0.000222535	1.640463036 Hartree
52	RY*(5)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000163655	2.180059307 Hartree
53	RY*(6)C2 s(3.54%)p5.10(18.07%)d22.12(78.38%)	0.000143900	2.295384051 Hartree
54	RY*(7)C2 s(3.98%)p1.17(4.67%)d22.97(91.35%)	0.000074954	2.529808087 Hartree
55	RY*(8)C2 s(94.50%)p0.01(0.94%)d0.05(4.56%)	0.000000471	4.549768184 Hartree
56	RY*(9)C2 s(0.00%)p1.00(10.74%)d8.31(89.26%)	0.000000390	2.307845185 Hartree
57	RY*(10)C2 s(0.00%)p1.00(0.99%)d99.98(99.01%)	0.000001593	2.242625196 Hartree
58	RY*(1)C3 s(0.00%)p1.00(89.70%)d0.11(10.30%)	0.003809722	1.298498157 Hartree
59	RY*(2)C3 s(0.00%)p1.00(97.10%)d0.03(2.90%)	0.003494802	1.034485299 Hartree
60	RY*(3)C3 s(23.97%)p2.79(66.88%)d0.38(9.15%)	0.002270873	1.232502798 Hartree
61	RY*(4)C3 s(62.09%)p0.12(7.15%)d0.50(30.76%)	0.000241724	1.949186905 Hartree
62	RY*(5)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000159258	2.188158147 Hartree
63	RY*(6)C3 s(17.61%)p1.43(25.12%)d3.25(57.27%)	0.000143024	1.952246992 Hartree
64	RY*(7)C3 s(0.00%)p1.00(3.04%)d31.88(96.96%)	0.000048993	2.571488824 Hartree
65	RY*(8)C3 s(96.28%)p0.01(0.61%)d0.03(3.11%)	0.000000854	4.610714145 Hartree
66	RY*(9)C3 s(0.00%)p1.00(10.48%)d8.54(89.52%)	0.000000148	2.312378093 Hartree
67	RY*(10)C3 s(0.00%)p1.00(0.45%)d99.99(99.55%)	0.000003299	2.266198538 Hartree
68	RY*(1)C4 s(0.00%)p1.00(89.44%)d0.12(10.56%)	0.003554822	1.268107086 Hartree
69	RY*(2)C4 s(6.18%)p14.32(88.48%)d0.86(5.34%)	0.002617208	1.087614355 Hartree
70	RY*(3)C4 s(6.87%)p11.20(76.95%)d2.36(16.18%)	0.001112950	1.144336024 Hartree
71	RY*(4)C4 s(84.89%)p0.12(10.23%)d0.06(4.88%)	0.000222535	1.640463036 Hartree
72	RY*(5)C4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000163655	2.180059307 Hartree
73	RY*(6)C4 s(3.54%)p5.10(18.07%)d22.12(78.38%)	0.000143900	2.295384051 Hartree
74	RY*(7)C4 s(3.98%)p1.17(4.67%)d22.97(91.35%)	0.000074954	2.529808087 Hartree
75	RY*(8)C4 s(94.50%)p0.01(0.94%)d0.05(4.56%)	0.000000471	4.549768184 Hartree
76	RY*(9)C4 s(0.00%)p1.00(10.74%)d8.31(89.26%)	0.000000390	2.307845185 Hartree
77	RY*(10)C4 s(0.00%)p1.00(0.99%)d99.98(99.01%)	0.000001593	2.242625196 Hartree
78	RY*(1)C5 s(2.35%)p37.97(89.23%)d3.58(8.42%)	0.002602419	1.111840631 Hartree
79	RY*(2)C5 s(0.00%)p1.00(84.57%)d0.18(15.43%)	0.001678378	1.140265922 Hartree
80	RY*(3)C5 s(21.68%)p3.50(75.81%)d0.12(2.51%)	0.000297027	0.957820531 Hartree
81	RY*(4)C5 s(62.49%)p0.31(19.42%)d0.29(18.08%)	0.000166065	1.665061874 Hartree
82	RY*(5)C5 s(99.03%)p0.01(0.95%)d0.00(0.02%)	0.000000261	4.511745314 Hartree
83	RY*(6)C5 s(0.00%)p1.00(4.49%)d21.28(95.51%)	0.000006450	2.097213578 Hartree
84	RY*(7)C5 s(0.00%)p1.00(11.12%)d8.00(88.88%)	0.000000138	2.278126483 Hartree
85	RY*(8)C5 s(0.41%)p10.94(4.49%)d99.99(95.10%)	0.000001249	2.466511463 Hartree
86	RY*(9)C5 s(14.04%)p0.69(9.67%)d5.43(76.29%)	0.000008401	2.144750318 Hartree
87	RY*(10)C5 s(0.00%)p1.00(0.74%)d99.99(99.26%)	0.000000488	2.216826572 Hartree
88	RY*(1)H6 s(100.00%)	0.000667216	0.825577870 Hartree
89	RY*(1)H7 s(100.00%)	0.000927905	0.841812293 Hartree
90	RY*(1)H8 s(100.00%)	0.000927905	0.841812293 Hartree
91	RY*(1)H9 s(100.00%)	0.001421168	0.848174193 Hartree
92	RY*(1)H10 s(100.00%)	0.001421168	0.848174193 Hartree
93	RY*(1)H11 s(100.00%)	0.001505630	0.858332415 Hartree
94	RY*(1)H12 s(100.00%)	0.001505630	0.858332415 Hartree
95	RY*(1)H13 s(100.00%)	0.001421168	0.848174193 Hartree
96	RY*(1)H14 s(100.00%)	0.001421168	0.848174193 Hartree
97	RY*(1)H15 s(100.00%)	0.000927905	0.841812293 Hartree
98	RY*(1)H16 s(100.00%)	0.000667216	0.825577870 Hartree
99	RY*(1)H17 s(100.00%)	0.000927905	0.841812293 Hartree

Natural Bond Orbitals

Display Range		- / 99
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	710, 711	1.991774150	-0.779550785 Hartree
2	BD(1)C1-H15	712, 713	1.992008886	-0.660725903 Hartree
3	BD(1)C1-H16	714, 715	1.991897921	-0.661571598 Hartree
4	BD(1)C1-H17	716, 717	1.992008886	-0.660725903 Hartree
5	BD(1)C2-C3	718, 719	1.986677451	-0.775684457 Hartree
6	BD(1)C2-H13	720, 721	1.983646206	-0.649513947 Hartree
7	BD(1)C2-H14	722, 723	1.983646206	-0.649513947 Hartree
8	BD(1)C3-C4	724, 725	1.986677451	-0.775684457 Hartree
9	BD(1)C3-H11	726, 727	1.983535183	-0.647756874 Hartree
10	BD(1)C3-H12	728, 729	1.983535183	-0.647756874 Hartree
11	BD(1)C4-C5	730, 731	1.991774150	-0.779550785 Hartree
12	BD(1)C4-H9	732, 733	1.983646206	-0.649513947 Hartree
13	BD(1)C4-H10	734, 735	1.983646206	-0.649513947 Hartree
14	BD(1)C5-H6	736, 737	1.991897921	-0.661571598 Hartree
15	BD(1)C5-H7	738, 739	1.992008886	-0.660725903 Hartree
16	BD(1)C5-H8	740, 741	1.992008886	-0.660725903 Hartree
17	CR(1)C1	742	1.999484122	-11.070002562 Hartree
18	CR(1)C2	743	1.999361873	-11.068093944 Hartree
19	CR(1)C3	744	1.999343582	-11.063701984 Hartree
20	CR(1)C4	745	1.999361873	-11.068093944 Hartree
21	CR(1)C5	746	1.999484122	-11.070002562 Hartree
22	RY*(1)C1	747	0.002602419	1.111840631 Hartree
23	RY*(2)C1	748	0.001678378	1.140265922 Hartree
24	RY*(3)C1	749	0.000297027	0.957820531 Hartree
25	RY*(4)C1	750	0.000166065	1.665061875 Hartree
26	RY*(5)C1	751	0.000000261	4.511745314 Hartree
27	RY*(6)C1	752	0.000006450	2.097213578 Hartree
28	RY*(7)C1	753	0.000000138	2.278126483 Hartree
29	RY*(8)C1	754	0.000001249	2.466511463 Hartree
30	RY*(9)C1	755	0.000008401	2.144750318 Hartree
31	RY*(10)C1	756	0.000000488	2.216826572 Hartree
32	RY*(1)C2	757	0.003554822	1.268107086 Hartree
33	RY*(2)C2	758	0.002617208	1.087614355 Hartree
34	RY*(3)C2	759	0.001112950	1.144336024 Hartree
35	RY*(4)C2	760	0.000222535	1.640463036 Hartree
36	RY*(5)C2	761	0.000163655	2.180059307 Hartree
37	RY*(6)C2	762	0.000143900	2.295384051 Hartree
38	RY*(7)C2	763	0.000074954	2.529808087 Hartree
39	RY*(8)C2	764	0.000000471	4.549768184 Hartree
40	RY*(9)C2	765	0.000000390	2.307845185 Hartree
41	RY*(10)C2	766	0.000001593	2.242625196 Hartree
42	RY*(1)C3	767	0.003809722	1.298498157 Hartree
43	RY*(2)C3	768	0.003494802	1.034485299 Hartree
44	RY*(3)C3	769	0.002270873	1.232502798 Hartree
45	RY*(4)C3	770	0.000241724	1.949186905 Hartree
46	RY*(5)C3	771	0.000159258	2.188158147 Hartree
47	RY*(6)C3	772	0.000143024	1.952246992 Hartree
48	RY*(7)C3	773	0.000048993	2.571488824 Hartree
49	RY*(8)C3	774	0.000000854	4.610714145 Hartree
50	RY*(9)C3	775	0.000000148	2.312378093 Hartree
51	RY*(10)C3	776	0.000003299	2.266198538 Hartree
52	RY*(1)C4	777	0.003554822	1.268107086 Hartree
53	RY*(2)C4	778	0.002617208	1.087614355 Hartree
54	RY*(3)C4	779	0.001112950	1.144336024 Hartree
55	RY*(4)C4	780	0.000222535	1.640463036 Hartree
56	RY*(5)C4	781	0.000163655	2.180059307 Hartree
57	RY*(6)C4	782	0.000143900	2.295384051 Hartree
58	RY*(7)C4	783	0.000074954	2.529808087 Hartree
59	RY*(8)C4	784	0.000000471	4.549768184 Hartree
60	RY*(9)C4	785	0.000000390	2.307845185 Hartree
61	RY*(10)C4	786	0.000001593	2.242625196 Hartree
62	RY*(1)C5	787	0.002602419	1.111840631 Hartree
63	RY*(2)C5	788	0.001678378	1.140265922 Hartree
64	RY*(3)C5	789	0.000297027	0.957820531 Hartree
65	RY*(4)C5	790	0.000166065	1.665061874 Hartree
66	RY*(5)C5	791	0.000000261	4.511745314 Hartree
67	RY*(6)C5	792	0.000006450	2.097213578 Hartree
68	RY*(7)C5	793	0.000000138	2.278126483 Hartree
69	RY*(8)C5	794	0.000001249	2.466511463 Hartree
70	RY*(9)C5	795	0.000008401	2.144750318 Hartree
71	RY*(10)C5	796	0.000000488	2.216826572 Hartree
72	RY*(1)H6	797	0.000667216	0.825577870 Hartree
73	RY*(1)H7	798	0.000927905	0.841812293 Hartree
74	RY*(1)H8	799	0.000927905	0.841812293 Hartree
75	RY*(1)H9	800	0.001421168	0.848174193 Hartree
76	RY*(1)H10	801	0.001421168	0.848174193 Hartree
77	RY*(1)H11	802	0.001505630	0.858332415 Hartree
78	RY*(1)H12	803	0.001505630	0.858332415 Hartree
79	RY*(1)H13	804	0.001421168	0.848174193 Hartree
80	RY*(1)H14	805	0.001421168	0.848174193 Hartree
81	RY*(1)H15	806	0.000927905	0.841812293 Hartree
82	RY*(1)H16	807	0.000667216	0.825577870 Hartree
83	RY*(1)H17	808	0.000927905	0.841812293 Hartree
84	BD*(1)C1-C2		0.005258586	0.667050780 Hartree
85	BD*(1)C1-H15		0.006601123	0.719082599 Hartree
86	BD*(1)C1-H16		0.003985239	0.727560056 Hartree
87	BD*(1)C1-H17		0.006601123	0.719082599 Hartree
88	BD*(1)C2-C3		0.011021558	0.671378291 Hartree
89	BD*(1)C2-H13		0.012478407	0.722338790 Hartree
90	BD*(1)C2-H14		0.012478407	0.722338790 Hartree
91	BD*(1)C3-C4		0.011021558	0.671378291 Hartree
92	BD*(1)C3-H11		0.013252183	0.716937163 Hartree
93	BD*(1)C3-H12		0.013252183	0.716937163 Hartree
94	BD*(1)C4-C5		0.005258586	0.667050780 Hartree
95	BD*(1)C4-H9		0.012478407	0.722338790 Hartree
96	BD*(1)C4-H10		0.012478407	0.722338790 Hartree
97	BD*(1)C5-H6		0.003985239	0.727560056 Hartree
98	BD*(1)C5-H7		0.006601123	0.719082599 Hartree
99	BD*(1)C5-H8		0.006601123	0.719082599 Hartree

Quote

HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE.

WebMO Job Summary

350796: Pentane, 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

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