WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₆H₈
Symmetry	C2H
Basis	6-31G(d)
RB3LYP Energy	-233.398547172 Hartree
Dipole Moment	0.0000 Debye
Server	batch (126888)
CPU time	30.4 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	26.6507335	0.88897278063
b	1.3308101	0.04439104669
c	1.2675164	0.04227979611

Partial Charges

Atom	Symbol	Charge
1	C	-0.355255
2	C	-0.059966
3	C	-0.121749
4	C	-0.121749
5	C	-0.059966
6	C	-0.355255
7	H	0.144721
8	H	0.141243
9	H	0.126809
10	H	0.124196
11	H	0.124196
12	H	0.126809
13	H	0.141243
14	H	0.144721

Molecular Orbitals

Display Range		- / 106
Orbital	Symmetry	Occupancy	Energy	Actions
1	AG	2	-10.19336 Hartree
2	BU	2	-10.19333 Hartree
3	AG	2	-10.19278 Hartree
4	BU	2	-10.19205 Hartree
5	BU	2	-10.18407 Hartree
6	AG	2	-10.18407 Hartree
7	AG	2	-0.81676 Hartree
8	BU	2	-0.77584 Hartree
9	AG	2	-0.71718 Hartree
10	BU	2	-0.61903 Hartree
11	BU	2	-0.55721 Hartree
12	AG	2	-0.55313 Hartree
13	AG	2	-0.48263 Hartree
14	BU	2	-0.45759 Hartree
15	BU	2	-0.42842 Hartree
16	AG	2	-0.40308 Hartree
17	AG	2	-0.37953 Hartree
18	BU	2	-0.36116 Hartree
19	AG	2	-0.34449 Hartree
20	AU	2	-0.33753 Hartree
21	BG	2	-0.28591 Hartree
22	AU	2	-0.20923 Hartree
23	BG	0	-0.04436 Hartree
24	AU	0	0.04759 Hartree
25	BU	0	0.10068 Hartree
26	BG	0	0.10229 Hartree
27	BU	0	0.12385 Hartree
28	AG	0	0.13065 Hartree
29	AG	0	0.14324 Hartree
30	AG	0	0.16378 Hartree
31	BU	0	0.18672 Hartree
32	BU	0	0.18732 Hartree
33	AG	0	0.21031 Hartree
34	BU	0	0.31115 Hartree
35	AG	0	0.33531 Hartree
36	BU	0	0.35104 Hartree
37	AG	0	0.37420 Hartree
38	BU	0	0.41079 Hartree
39	BU	0	0.47604 Hartree
40	AG	0	0.49948 Hartree
41	AU	0	0.52355 Hartree
42	BG	0	0.55262 Hartree
43	AG	0	0.59004 Hartree
44	AG	0	0.59880 Hartree
45	AU	0	0.60205 Hartree
46	BG	0	0.61551 Hartree
47	BU	0	0.61957 Hartree
48	BU	0	0.64729 Hartree
49	AG	0	0.67364 Hartree
50	BU	0	0.69020 Hartree
51	BG	0	0.69480 Hartree
52	AU	0	0.71182 Hartree
53	AG	0	0.82793 Hartree
54	BU	0	0.85084 Hartree
55	AG	0	0.86143 Hartree
56	BU	0	0.87109 Hartree
57	BU	0	0.88375 Hartree
58	AG	0	0.89471 Hartree
59	AG	0	0.92667 Hartree
60	BU	0	0.93991 Hartree
61	AG	0	0.97044 Hartree
62	BU	0	0.98985 Hartree
63	BU	0	1.05646 Hartree
64	AG	0	1.07058 Hartree
65	BU	0	1.10463 Hartree
66	AG	0	1.14548 Hartree
67	BU	0	1.27092 Hartree
68	AG	0	1.28162 Hartree
69	AU	0	1.32590 Hartree
70	AG	0	1.33742 Hartree
71	BG	0	1.35377 Hartree
72	AU	0	1.43523 Hartree
73	BU	0	1.46432 Hartree
74	BG	0	1.50752 Hartree
75	AU	0	1.60360 Hartree
76	BG	0	1.70072 Hartree
77	AU	0	1.75522 Hartree
78	AG	0	1.81679 Hartree
79	BU	0	1.83354 Hartree
80	AG	0	1.90133 Hartree
81	BU	0	1.97224 Hartree
82	AG	0	1.98041 Hartree
83	BG	0	1.98453 Hartree
84	BU	0	2.01374 Hartree
85	AG	0	2.10989 Hartree
86	BU	0	2.15462 Hartree
87	AU	0	2.18535 Hartree
88	AG	0	2.26241 Hartree
89	BU	0	2.28709 Hartree
90	AG	0	2.35451 Hartree
91	BG	0	2.40047 Hartree
92	BU	0	2.42176 Hartree
93	AU	0	2.48416 Hartree
94	BG	0	2.48883 Hartree
95	AG	0	2.62692 Hartree
96	BU	0	2.75133 Hartree
97	BU	0	2.86274 Hartree
98	AG	0	2.86847 Hartree
99	AG	0	3.04074 Hartree
100	BU	0	3.04896 Hartree
101	AG	0	4.08718 Hartree
102	BU	0	4.09945 Hartree
103	AG	0	4.14491 Hartree
104	BU	0	4.20206 Hartree
105	AG	0	4.35794 Hartree
106	BU	0	4.50413 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.40945
2	C	-0.25345
3	C	-0.22866
4	C	-0.22866
5	C	-0.25345
6	C	-0.40945
7	H	0.22189
8	H	0.21255
9	H	0.23025
10	H	0.22687
11	H	0.22687
12	H	0.23025
13	H	0.21255
14	H	0.22189

Natural Atomic Orbitals

Display Range		- / 106
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997764	-10.184064800 Hartree
2	C1 Val(2s)	1.059244391	-0.138737837 Hartree
3	C1 Ryd(3s)	0.000473062	1.336244891 Hartree
4	C1 Ryd(4s)	0.000017442	3.753105087 Hartree
5	C1 Val(2p)	1.211385206	-0.047146776 Hartree
6	C1 Ryd(3p)	0.003495516	0.956578099 Hartree
7	C1 Val(2p)	1.120955142	-0.007116184 Hartree
8	C1 Ryd(3p)	0.002250432	0.549247706 Hartree
9	C1 Val(2p)	1.005742224	-0.108934669 Hartree
10	C1 Ryd(3p)	0.002001627	0.582083578 Hartree
11	C1 Ryd(3d)	0.001278106	2.269531067 Hartree
12	C1 Ryd(3d)	0.000005233	1.687474748 Hartree
13	C1 Ryd(3d)	0.000669838	1.915928680 Hartree
14	C1 Ryd(3d)	0.000963921	2.276019444 Hartree
15	C1 Ryd(3d)	0.000966974	2.118111750 Hartree
16	C2 Cor(1s)	1.999997877	-10.193263626 Hartree
17	C2 Val(2s)	0.976818782	-0.099751690 Hartree
18	C2 Ryd(3s)	0.001087937	1.075366273 Hartree
19	C2 Ryd(4s)	0.000052025	4.124950863 Hartree
20	C2 Val(2p)	1.146204996	-0.033412371 Hartree
21	C2 Ryd(3p)	0.004050408	0.972484923 Hartree
22	C2 Val(2p)	1.122587226	-0.011994464 Hartree
23	C2 Ryd(3p)	0.004616689	0.819085216 Hartree
24	C2 Val(2p)	0.993538035	-0.099396564 Hartree
25	C2 Ryd(3p)	0.000738765	0.618605909 Hartree
26	C2 Ryd(3d)	0.001077731	2.360323597 Hartree
27	C2 Ryd(3d)	0.000209950	1.807834708 Hartree
28	C2 Ryd(3d)	0.000870117	1.933924741 Hartree
29	C2 Ryd(3d)	0.000824575	2.390543398 Hartree
30	C2 Ryd(3d)	0.000770842	2.209412654 Hartree
31	C3 Cor(1s)	1.999997929	-10.192443779 Hartree
32	C3 Val(2s)	0.966833543	-0.090204157 Hartree
33	C3 Ryd(3s)	0.000846586	1.156680105 Hartree
34	C3 Ryd(4s)	0.000054949	4.065410321 Hartree
35	C3 Val(2p)	1.148035441	-0.036071414 Hartree
36	C3 Ryd(3p)	0.004290560	1.025228608 Hartree
37	C3 Val(2p)	1.105790243	-0.004242339 Hartree
38	C3 Ryd(3p)	0.004017525	0.822605033 Hartree
39	C3 Val(2p)	0.994298010	-0.100708320 Hartree
40	C3 Ryd(3p)	0.000909220	0.618804107 Hartree
41	C3 Ryd(3d)	0.000982282	2.388299472 Hartree
42	C3 Ryd(3d)	0.000209139	1.809130306 Hartree
43	C3 Ryd(3d)	0.000807842	1.934508557 Hartree
44	C3 Ryd(3d)	0.000850155	2.390674699 Hartree
45	C3 Ryd(3d)	0.000740859	2.219167855 Hartree
46	C4 Cor(1s)	1.999997929	-10.192443779 Hartree
47	C4 Val(2s)	0.966833543	-0.090204157 Hartree
48	C4 Ryd(3s)	0.000846586	1.156680105 Hartree
49	C4 Ryd(4s)	0.000054949	4.065410322 Hartree
50	C4 Val(2p)	1.148035441	-0.036071414 Hartree
51	C4 Ryd(3p)	0.004290560	1.025228608 Hartree
52	C4 Val(2p)	1.105790243	-0.004242339 Hartree
53	C4 Ryd(3p)	0.004017525	0.822605033 Hartree
54	C4 Val(2p)	0.994298010	-0.100708320 Hartree
55	C4 Ryd(3p)	0.000909220	0.618804107 Hartree
56	C4 Ryd(3d)	0.000982282	2.388299472 Hartree
57	C4 Ryd(3d)	0.000209139	1.809130306 Hartree
58	C4 Ryd(3d)	0.000807842	1.934508557 Hartree
59	C4 Ryd(3d)	0.000850155	2.390674699 Hartree
60	C4 Ryd(3d)	0.000740859	2.219167855 Hartree
61	C5 Cor(1s)	1.999997877	-10.193263626 Hartree
62	C5 Val(2s)	0.976818782	-0.099751690 Hartree
63	C5 Ryd(3s)	0.001087937	1.075366273 Hartree
64	C5 Ryd(4s)	0.000052025	4.124950863 Hartree
65	C5 Val(2p)	1.146204996	-0.033412371 Hartree
66	C5 Ryd(3p)	0.004050408	0.972484923 Hartree
67	C5 Val(2p)	1.122587226	-0.011994464 Hartree
68	C5 Ryd(3p)	0.004616689	0.819085216 Hartree
69	C5 Val(2p)	0.993538035	-0.099396564 Hartree
70	C5 Ryd(3p)	0.000738765	0.618605909 Hartree
71	C5 Ryd(3d)	0.001077731	2.360323597 Hartree
72	C5 Ryd(3d)	0.000209950	1.807834708 Hartree
73	C5 Ryd(3d)	0.000870117	1.933924741 Hartree
74	C5 Ryd(3d)	0.000824575	2.390543398 Hartree
75	C5 Ryd(3d)	0.000770842	2.209412654 Hartree
76	C6 Cor(1s)	1.999997764	-10.184064800 Hartree
77	C6 Val(2s)	1.059244391	-0.138737837 Hartree
78	C6 Ryd(3s)	0.000473062	1.336244891 Hartree
79	C6 Ryd(4s)	0.000017442	3.753105087 Hartree
80	C6 Val(2p)	1.211385206	-0.047146776 Hartree
81	C6 Ryd(3p)	0.003495516	0.956578099 Hartree
82	C6 Val(2p)	1.120955142	-0.007116184 Hartree
83	C6 Ryd(3p)	0.002250432	0.549247706 Hartree
84	C6 Val(2p)	1.005742224	-0.108934669 Hartree
85	C6 Ryd(3p)	0.002001627	0.582083578 Hartree
86	C6 Ryd(3d)	0.001278106	2.269531067 Hartree
87	C6 Ryd(3d)	0.000005233	1.687474748 Hartree
88	C6 Ryd(3d)	0.000669838	1.915928680 Hartree
89	C6 Ryd(3d)	0.000963921	2.276019444 Hartree
90	C6 Ryd(3d)	0.000966974	2.118111750 Hartree
91	H7 Val(1s)	0.777560409	0.100335499 Hartree
92	H7 Ryd(2s)	0.000552208	0.618507639 Hartree
93	H8 Val(1s)	0.786591640	0.093378747 Hartree
94	H8 Ryd(2s)	0.000860390	0.632421531 Hartree
95	H9 Val(1s)	0.768577405	0.098865041 Hartree
96	H9 Ryd(2s)	0.001169019	0.616784281 Hartree
97	H10 Val(1s)	0.771856435	0.094080795 Hartree
98	H10 Ryd(2s)	0.001275380	0.624796788 Hartree
99	H11 Val(1s)	0.771856435	0.094080795 Hartree
100	H11 Ryd(2s)	0.001275380	0.624796788 Hartree
101	H12 Val(1s)	0.768577405	0.098865041 Hartree
102	H12 Ryd(2s)	0.001169019	0.616784281 Hartree
103	H13 Val(1s)	0.786591640	0.093378747 Hartree
104	H13 Ryd(2s)	0.000860390	0.632421531 Hartree
105	H14 Val(1s)	0.777560409	0.100335499 Hartree
106	H14 Ryd(2s)	0.000552208	0.618507639 Hartree

Natural Hybrid Orbitals

Display Range		- / 106
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997764	-10.184064800 Hartree
2	CR(1)C2 s(100.00%)	1.999997877	-10.193263626 Hartree
3	CR(1)C3 s(100.00%)	1.999997929	-10.192443779 Hartree
4	CR(1)C4 s(100.00%)	1.999997929	-10.192443779 Hartree
5	CR(1)C5 s(100.00%)	1.999997877	-10.193263626 Hartree
6	CR(1)C6 s(100.00%)	1.999997764	-10.184064800 Hartree
7	BD(1)C1(C2) 1s(39.83%)p1.51(60.09%)d0.00(0.08%)	0.970398527	0.041433889 Hartree
8	BD(1)C2(C1) 2s(38.41%)p1.60(61.53%)d0.00(0.06%)	1.025873213	0.008591763 Hartree
9	BD(2)C1(C2) 1s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.007811982	-0.111571119 Hartree
10	BD(2)C2(C1) 2s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.994448177	-0.100998319 Hartree
11	BD(1)C1(H13) 1s(29.86%)p2.35(70.05%)d0.00(0.09%)	1.210328207	-0.105551671 Hartree
12	BD(1)H13(C1) 13s(100.00%)	0.786588833	0.094436943 Hartree
13	BD(1)C1(H14) 1s(30.26%)p2.30(69.65%)d0.00(0.09%)	1.216101923	-0.104495092 Hartree
14	BD(1)H14(C1) 14s(100.00%)	0.777559895	0.100795963 Hartree
15	BD(1)C2(C3) 2s(33.78%)p1.96(66.16%)d0.00(0.06%)	0.996371069	-0.022286264 Hartree
16	BD(1)C3(C2) 3s(34.04%)p1.94(65.90%)d0.00(0.06%)	1.001972530	-0.024088466 Hartree
17	BD(1)C2(H12) 2s(27.77%)p2.60(72.15%)d0.00(0.08%)	1.227917604	-0.113587300 Hartree
18	BD(1)H12(C2) 12s(100.00%)	0.768574388	0.099935119 Hartree
19	BD(1)C3(C4) 3s(38.25%)p1.61(61.68%)d0.00(0.06%)	0.997258254	0.024994716 Hartree
20	BD(1)C4(C3) 4s(38.25%)p1.61(61.68%)d0.00(0.06%)	0.997258254	0.024994716 Hartree
21	BD(2)C3(C4) 3s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.995036466	-0.101476405 Hartree
22	BD(2)C4(C3) 4s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.995036466	-0.101476405 Hartree
23	BD(1)C3(H11) 3s(27.69%)p2.61(72.23%)d0.00(0.08%)	1.224767536	-0.114158736 Hartree
24	BD(1)H11(C3) 11s(100.00%)	0.771851129	0.095485033 Hartree
25	BD(1)C4(C5) 4s(34.04%)p1.94(65.90%)d0.00(0.06%)	1.001972530	-0.024088466 Hartree
26	BD(1)C5(C4) 5s(33.78%)p1.96(66.16%)d0.00(0.06%)	0.996371069	-0.022286264 Hartree
27	BD(1)C4(H10) 4s(27.69%)p2.61(72.23%)d0.00(0.08%)	1.224767536	-0.114158736 Hartree
28	BD(1)H10(C4) 10s(100.00%)	0.771851129	0.095485033 Hartree
29	BD(1)C5(C6) 5s(38.41%)p1.60(61.53%)d0.00(0.06%)	1.025873213	0.008591763 Hartree
30	BD(1)C6(C5) 6s(39.83%)p1.51(60.09%)d0.00(0.08%)	0.970398527	0.041433889 Hartree
31	BD(2)C5(C6) 5s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.994448177	-0.100998319 Hartree
32	BD(2)C6(C5) 6s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.007811982	-0.111571119 Hartree
33	BD(1)C5(H9) 5s(27.77%)p2.60(72.15%)d0.00(0.08%)	1.227917604	-0.113587300 Hartree
34	BD(1)H9(C5) 9s(100.00%)	0.768574388	0.099935119 Hartree
35	BD(1)C6(H7) 6s(30.26%)p2.30(69.65%)d0.00(0.09%)	1.216101923	-0.104495092 Hartree
36	BD(1)H7(C6) 7s(100.00%)	0.777559895	0.100795963 Hartree
37	BD(1)C6(H8) 6s(29.86%)p2.35(70.05%)d0.00(0.09%)	1.210328207	-0.105551671 Hartree
38	BD(1)H8(C6) 8s(100.00%)	0.786588833	0.094436943 Hartree
39	RY(1)C1 s(0.16%)p99.99(93.08%)d43.44(6.76%)	0.003672952	1.110469025 Hartree
40	RY(2)C1 s(0.00%)p1.00(93.95%)d0.06(6.05%)	0.000606870	0.647511273 Hartree
41	RY(3)C1 s(12.35%)p6.74(83.28%)d0.35(4.37%)	0.000496583	0.777094576 Hartree
42	RY(4)C1 s(58.65%)p0.00(0.06%)d0.70(41.30%)	0.000026028	2.121089664 Hartree
43	RY(5)C1 s(72.13%)p0.22(15.92%)d0.17(11.95%)	0.000004919	1.998808361 Hartree
44	RY(6)C1 s(8.12%)p0.62(5.02%)d10.69(86.86%)	0.000000331	2.190277580 Hartree
45	RY(7)C1 s(0.00%)p1.00(4.41%)d21.68(95.59%)	0.000000000	1.717008385 Hartree
46	RY(8)C1 s(0.00%)p1.00(1.71%)d57.41(98.29%)	0.000000069	1.823603799 Hartree
47	RY(9)C1 s(38.54%)p0.01(0.25%)d1.59(61.21%)	0.000000540	2.941908551 Hartree
48	RY(10)C1 s(10.11%)p0.26(2.60%)d8.63(87.29%)	0.000000184	2.094802363 Hartree
49	RY(1)C2 s(0.76%)p99.99(93.24%)d7.95(6.00%)	0.005067157	1.173384471 Hartree
50	RY(2)C2 s(0.72%)p99.99(95.19%)d5.71(4.10%)	0.002566012	0.823520076 Hartree
51	RY(3)C2 s(0.00%)p1.00(28.25%)d2.54(71.75%)	0.000891221	1.576531807 Hartree
52	RY(4)C2 s(61.28%)p0.03(1.56%)d0.61(37.17%)	0.000195350	1.798308616 Hartree
53	RY(5)C2 s(43.96%)p0.09(4.13%)d1.18(51.91%)	0.000067583	2.838788919 Hartree
54	RY(6)C2 s(50.68%)p0.07(3.77%)d0.90(45.55%)	0.000032130	2.072912580 Hartree
55	RY(7)C2 s(0.00%)p1.00(71.44%)d0.40(28.56%)	0.000017469	1.004736281 Hartree
56	RY(8)C2 s(41.64%)p0.05(2.24%)d1.35(56.11%)	0.000000293	3.013659925 Hartree
57	RY(9)C2 s(0.00%)p1.00(0.38%)d99.99(99.62%)	0.000000000	1.780699024 Hartree
58	RY(10)C2 s(1.01%)p0.04(0.04%)d97.96(98.95%)	0.000000801	2.213715612 Hartree
59	RY(1)C3 s(1.65%)p56.25(92.71%)d3.42(5.64%)	0.005286967	1.182994002 Hartree
60	RY(2)C3 s(0.09%)p99.99(95.90%)d43.95(4.01%)	0.002902402	0.857964927 Hartree
61	RY(3)C3 s(0.00%)p1.00(46.61%)d1.15(53.39%)	0.000890124	1.330022817 Hartree
62	RY(4)C3 s(0.00%)p1.00(53.43%)d0.87(46.57%)	0.000297621	1.240968184 Hartree
63	RY(5)C3 s(67.23%)p0.07(4.69%)d0.42(28.08%)	0.000163996	1.831159999 Hartree
64	RY(6)C3 s(77.11%)p0.00(0.15%)d0.29(22.73%)	0.000077648	2.425295674 Hartree
65	RY(7)C3 s(2.51%)p1.91(4.79%)d36.91(92.70%)	0.000009977	2.239265992 Hartree
66	RY(8)C3 s(49.12%)p0.04(1.82%)d1.00(49.06%)	0.000002584	3.164378226 Hartree
67	RY(9)C3 s(0.00%)p1.00(0.03%)d99.99(99.97%)	0.000000000	1.792220052 Hartree
68	RY(10)C3 s(2.29%)p0.06(0.13%)d42.53(97.58%)	0.000000247	2.349741848 Hartree
69	RY(1)C4 s(1.65%)p56.25(92.71%)d3.42(5.64%)	0.005286967	1.182994002 Hartree
70	RY(2)C4 s(0.09%)p99.99(95.90%)d43.95(4.01%)	0.002902402	0.857964927 Hartree
71	RY(3)C4 s(0.00%)p1.00(46.61%)d1.15(53.39%)	0.000890124	1.330022817 Hartree
72	RY(4)C4 s(0.00%)p1.00(53.43%)d0.87(46.57%)	0.000297621	1.240968184 Hartree
73	RY(5)C4 s(67.23%)p0.07(4.69%)d0.42(28.08%)	0.000163996	1.831160001 Hartree
74	RY(6)C4 s(77.11%)p0.00(0.15%)d0.29(22.73%)	0.000077648	2.425295673 Hartree
75	RY(7)C4 s(2.51%)p1.91(4.79%)d36.91(92.70%)	0.000009977	2.239265992 Hartree
76	RY(8)C4 s(49.12%)p0.04(1.82%)d1.00(49.06%)	0.000002584	3.164378219 Hartree
77	RY(9)C4 s(0.00%)p1.00(0.03%)d99.99(99.97%)	0.000000000	1.792220052 Hartree
78	RY(10)C4 s(2.29%)p0.06(0.13%)d42.53(97.58%)	0.000000247	2.349741854 Hartree
79	RY(1)C5 s(0.76%)p99.99(93.24%)d7.95(6.00%)	0.005067157	1.173384471 Hartree
80	RY(2)C5 s(0.72%)p99.99(95.19%)d5.71(4.10%)	0.002566012	0.823520076 Hartree
81	RY(3)C5 s(0.00%)p1.00(28.25%)d2.54(71.75%)	0.000891221	1.576531807 Hartree
82	RY(4)C5 s(61.28%)p0.03(1.56%)d0.61(37.17%)	0.000195350	1.798308616 Hartree
83	RY(5)C5 s(43.96%)p0.09(4.13%)d1.18(51.91%)	0.000067583	2.838788919 Hartree
84	RY(6)C5 s(50.68%)p0.07(3.77%)d0.90(45.55%)	0.000032130	2.072912580 Hartree
85	RY(7)C5 s(0.00%)p1.00(71.44%)d0.40(28.56%)	0.000017469	1.004736281 Hartree
86	RY(8)C5 s(41.64%)p0.05(2.24%)d1.35(56.11%)	0.000000293	3.013659925 Hartree
87	RY(9)C5 s(0.00%)p1.00(0.38%)d99.99(99.62%)	0.000000000	1.780699024 Hartree
88	RY(10)C5 s(1.01%)p0.04(0.04%)d97.96(98.95%)	0.000000801	2.213715612 Hartree
89	RY(1)C6 s(0.16%)p99.99(93.08%)d43.44(6.76%)	0.003672952	1.110469025 Hartree
90	RY(2)C6 s(0.00%)p1.00(93.95%)d0.06(6.05%)	0.000606870	0.647511273 Hartree
91	RY(3)C6 s(12.35%)p6.74(83.28%)d0.35(4.37%)	0.000496583	0.777094577 Hartree
92	RY(4)C6 s(58.65%)p0.00(0.06%)d0.70(41.30%)	0.000026028	2.121089662 Hartree
93	RY(5)C6 s(72.13%)p0.22(15.92%)d0.17(11.95%)	0.000004919	1.998808358 Hartree
94	RY(6)C6 s(8.12%)p0.62(5.02%)d10.69(86.86%)	0.000000331	2.190277589 Hartree
95	RY(7)C6 s(0.00%)p1.00(4.41%)d21.68(95.59%)	0.000000000	1.717008385 Hartree
96	RY(8)C6 s(0.00%)p1.00(1.71%)d57.41(98.29%)	0.000000069	1.823603799 Hartree
97	RY(9)C6 s(38.54%)p0.01(0.25%)d1.59(61.21%)	0.000000540	2.941908560 Hartree
98	RY(10)C6 s(10.11%)p0.26(2.60%)d8.63(87.29%)	0.000000184	2.094802350 Hartree
99	RY(1)H7 s(100.00%)	0.000552721	0.618047176 Hartree
100	RY(1)H8 s(100.00%)	0.000863197	0.631363335 Hartree
101	RY(1)H9 s(100.00%)	0.001172036	0.615714203 Hartree
102	RY(1)H10 s(100.00%)	0.001280686	0.623392550 Hartree
103	RY(1)H11 s(100.00%)	0.001280686	0.623392550 Hartree
104	RY(1)H12 s(100.00%)	0.001172036	0.615714203 Hartree
105	RY(1)H13 s(100.00%)	0.000863197	0.631363335 Hartree
106	RY(1)H14 s(100.00%)	0.000552721	0.618047176 Hartree

Natural Bond Orbitals

Display Range		- / 106
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	592	1.999997764	-10.184064800 Hartree
2	CR(1)C2	593	1.999997877	-10.193263626 Hartree
3	CR(1)C3	594	1.999997929	-10.192443779 Hartree
4	CR(1)C4	595	1.999997929	-10.192443779 Hartree
5	CR(1)C5	596	1.999997877	-10.193263626 Hartree
6	CR(1)C6	597	1.999997764	-10.184064800 Hartree
7	BD(1)C1-C2	598, 599	1.989851612	-0.609286854 Hartree
8	BD(2)C1-C2	600, 601	1.914665957	-0.261557667 Hartree
9	BD(1)C1-H13	602, 603	1.987336608	-0.482232826 Hartree
10	BD(1)C1-H14	604, 605	1.987765862	-0.482654414 Hartree
11	BD(1)C2-C3	606, 607	1.980802114	-0.560619547 Hartree
12	BD(1)C2-H12	608, 609	1.978818254	-0.478318220 Hartree
13	BD(1)C3-C4	610, 611	1.984227934	-0.604430297 Hartree
14	BD(2)C3-C4	612, 613	1.843307711	-0.256123835 Hartree
15	BD(1)C3-H11	614, 615	1.978610912	-0.478291829 Hartree
16	BD(1)C4-C5	616, 617	1.980802114	-0.560619547 Hartree
17	BD(1)C4-H10	618, 619	1.978610912	-0.478291829 Hartree
18	BD(1)C5-C6	620, 621	1.989851612	-0.609286854 Hartree
19	BD(2)C5-C6	622, 623	1.914665957	-0.261557667 Hartree
20	BD(1)C5-H9	624, 625	1.978818254	-0.478318220 Hartree
21	BD(1)C6-H7	626, 627	1.987765862	-0.482654414 Hartree
22	BD(1)C6-H8	628, 629	1.987336608	-0.482232826 Hartree
23	BD*(1)C1-C2		0.006420128	0.659312507 Hartree
24	BD*(2)C1-C2		0.087594201	0.048988229 Hartree
25	BD*(1)C1-H13		0.009580433	0.471118098 Hartree
26	BD*(1)C1-H14		0.005895956	0.478955284 Hartree
27	BD*(1)C2-C3		0.017541485	0.514244817 Hartree
28	BD*(1)C2-H12		0.017673737	0.464666039 Hartree
29	BD*(1)C3-C4		0.010288573	0.654419729 Hartree
30	BD*(2)C3-C4		0.146765221	0.053171026 Hartree
31	BD*(1)C3-H11		0.018007753	0.459618126 Hartree
32	BD*(1)C4-C5		0.017541485	0.514244817 Hartree
33	BD*(1)C4-H10		0.018007753	0.459618126 Hartree
34	BD*(1)C5-C6		0.006420128	0.659312507 Hartree
35	BD*(2)C5-C6		0.087594201	0.048988229 Hartree
36	BD*(1)C5-H9		0.017673737	0.464666039 Hartree
37	BD*(1)C6-H7		0.005895956	0.478955284 Hartree
38	BD*(1)C6-H8		0.009580433	0.471118098 Hartree
39	RY(1)C1	630	0.003672952	1.110469025 Hartree
40	RY(2)C1	631	0.000606870	0.647511273 Hartree
41	RY(3)C1	632	0.000496583	0.777094576 Hartree
42	RY(4)C1	633	0.000026028	2.121089664 Hartree
43	RY(5)C1	634	0.000004919	1.998808361 Hartree
44	RY(6)C1	635	0.000000331	2.190277580 Hartree
45	RY(7)C1	636	0.000000000	1.717008385 Hartree
46	RY(8)C1	637	0.000000069	1.823603799 Hartree
47	RY(9)C1	638	0.000000540	2.941908551 Hartree
48	RY(10)C1	639	0.000000184	2.094802363 Hartree
49	RY(1)C2	640	0.005067157	1.173384471 Hartree
50	RY(2)C2	641	0.002566012	0.823520076 Hartree
51	RY(3)C2	642	0.000891221	1.576531807 Hartree
52	RY(4)C2	643	0.000195350	1.798308616 Hartree
53	RY(5)C2	644	0.000067583	2.838788919 Hartree
54	RY(6)C2	645	0.000032130	2.072912580 Hartree
55	RY(7)C2	646	0.000017469	1.004736281 Hartree
56	RY(8)C2	647	0.000000293	3.013659925 Hartree
57	RY(9)C2	648	0.000000000	1.780699024 Hartree
58	RY(10)C2	649	0.000000801	2.213715612 Hartree
59	RY(1)C3	650	0.005286967	1.182994002 Hartree
60	RY(2)C3	651	0.002902402	0.857964927 Hartree
61	RY(3)C3	652	0.000890124	1.330022817 Hartree
62	RY(4)C3	653	0.000297621	1.240968184 Hartree
63	RY(5)C3	654	0.000163996	1.831159999 Hartree
64	RY(6)C3	655	0.000077648	2.425295674 Hartree
65	RY(7)C3	656	0.000009977	2.239265992 Hartree
66	RY(8)C3	657	0.000002584	3.164378226 Hartree
67	RY(9)C3	658	0.000000000	1.792220052 Hartree
68	RY(10)C3	659	0.000000247	2.349741848 Hartree
69	RY(1)C4	660	0.005286967	1.182994002 Hartree
70	RY(2)C4	661	0.002902402	0.857964927 Hartree
71	RY(3)C4	662	0.000890124	1.330022817 Hartree
72	RY(4)C4	663	0.000297621	1.240968184 Hartree
73	RY(5)C4	664	0.000163996	1.831160001 Hartree
74	RY(6)C4	665	0.000077648	2.425295673 Hartree
75	RY(7)C4	666	0.000009977	2.239265992 Hartree
76	RY(8)C4	667	0.000002584	3.164378219 Hartree
77	RY(9)C4	668	0.000000000	1.792220052 Hartree
78	RY(10)C4	669	0.000000247	2.349741854 Hartree
79	RY(1)C5	670	0.005067157	1.173384471 Hartree
80	RY(2)C5	671	0.002566012	0.823520076 Hartree
81	RY(3)C5	672	0.000891221	1.576531807 Hartree
82	RY(4)C5	673	0.000195350	1.798308616 Hartree
83	RY(5)C5	674	0.000067583	2.838788919 Hartree
84	RY(6)C5	675	0.000032130	2.072912580 Hartree
85	RY(7)C5	676	0.000017469	1.004736281 Hartree
86	RY(8)C5	677	0.000000293	3.013659925 Hartree
87	RY(9)C5	678	0.000000000	1.780699024 Hartree
88	RY(10)C5	679	0.000000801	2.213715612 Hartree
89	RY(1)C6	680	0.003672952	1.110469025 Hartree
90	RY(2)C6	681	0.000606870	0.647511273 Hartree
91	RY(3)C6	682	0.000496583	0.777094577 Hartree
92	RY(4)C6	683	0.000026028	2.121089662 Hartree
93	RY(5)C6	684	0.000004919	1.998808358 Hartree
94	RY(6)C6	685	0.000000331	2.190277589 Hartree
95	RY(7)C6	686	0.000000000	1.717008385 Hartree
96	RY(8)C6	687	0.000000069	1.823603799 Hartree
97	RY(9)C6	688	0.000000540	2.941908560 Hartree
98	RY(10)C6	689	0.000000184	2.094802350 Hartree
99	RY(1)H7	690	0.000552721	0.618047176 Hartree
100	RY(1)H8	691	0.000863197	0.631363335 Hartree
101	RY(1)H9	692	0.001172036	0.615714203 Hartree
102	RY(1)H10	693	0.001280686	0.623392550 Hartree
103	RY(1)H11	694	0.001280686	0.623392550 Hartree
104	RY(1)H12	695	0.001172036	0.615714203 Hartree
105	RY(1)H13	696	0.000863197	0.631363335 Hartree
106	RY(1)H14	697	0.000552721	0.618047176 Hartree

Quote

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

WebMO Job Summary

124448: C6H8 trans-1,3,5-hexatriene, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote