WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C2H6
Symmetry	S6
Basis	6-31G(d)
RB3LYP Energy	-79.8304174812 Hartree
Dipole Moment	0.0000 Debye
Server	batch (259737)
CPU time	18.5 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	80.1837417	2.67464172498
b	19.8930810	0.66356175645
c	19.8930810	0.66356175645

Atom	Symbol	Charge
1	C	-0.432818
2	C	-0.432818
3	H	0.144273
4	H	0.144273
5	H	0.144273
6	H	0.144273
7	H	0.144273
8	H	0.144273

Display Range		- / 42
Orbital	Symmetry	Occupancy	Energy	Actions
1	AG	2	-10.17237 Hartree
2	AU	2	-10.17215 Hartree
3	AG	2	-0.74741 Hartree
4	AU	2	-0.61196 Hartree
5	EU	2	-0.43008 Hartree
6	EU	2	-0.43008 Hartree
7	AG	2	-0.36284 Hartree
8	EG	2	-0.34007 Hartree
9	EG	2	-0.34007 Hartree
10	AG	0	0.10478 Hartree
11	AU	0	0.15604 Hartree
12	EU	0	0.16369 Hartree
13	EU	0	0.16369 Hartree
14	EG	0	0.19023 Hartree
15	EG	0	0.19023 Hartree
16	AU	0	0.24254 Hartree
17	AG	0	0.51313 Hartree
18	EU	0	0.54375 Hartree
19	EU	0	0.54375 Hartree
20	EG	0	0.63680 Hartree
21	EG	0	0.63680 Hartree
22	AU	0	0.66851 Hartree
23	EU	0	0.88299 Hartree
24	EU	0	0.88299 Hartree
25	AG	0	0.90655 Hartree
26	EG	0	0.91965 Hartree
27	EG	0	0.91965 Hartree
28	AU	0	0.97929 Hartree
29	AG	0	1.06596 Hartree
30	AU	0	1.43937 Hartree
31	EU	0	1.52623 Hartree
32	EU	0	1.52623 Hartree
33	AG	0	1.93238 Hartree
34	EG	0	1.98091 Hartree
35	EG	0	1.98091 Hartree
36	EU	0	2.27060 Hartree
37	EU	0	2.27060 Hartree
38	EG	0	2.33313 Hartree
39	EG	0	2.33313 Hartree
40	AU	0	2.58721 Hartree
41	AG	0	4.14494 Hartree
42	AU	0	4.36592 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.68102
2	C	-0.68102
3	H	0.22701
4	H	0.22701
5	H	0.22701
6	H	0.22701
7	H	0.22701
8	H	0.22701

Display Range		- / 42
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994641	-10.172225960 Hartree
2	C1 Val(2s)	1.113703340	-0.182826430 Hartree
3	C1 Ryd(3s)	0.000341525	1.226233464 Hartree
4	C1 Ryd(4s)	0.000024575	4.244188587 Hartree
5	C1 Val(2p)	1.238087773	-0.070435155 Hartree
6	C1 Ryd(3p)	0.000968054	0.629731019 Hartree
7	C1 Val(2p)	1.238087773	-0.070435155 Hartree
8	C1 Ryd(3p)	0.000968054	0.629731019 Hartree
9	C1 Val(2p)	1.084202491	-0.045971673 Hartree
10	C1 Ryd(3p)	0.000503801	0.552237304 Hartree
11	C1 Ryd(3d)	0.000952965	2.027896582 Hartree
12	C1 Ryd(3d)	0.000705740	1.939571376 Hartree
13	C1 Ryd(3d)	0.000705740	1.939571376 Hartree
14	C1 Ryd(3d)	0.000952965	2.027896582 Hartree
15	C1 Ryd(3d)	0.000824177	2.223793329 Hartree
16	C2 Cor(1s)	1.999994641	-10.172225960 Hartree
17	C2 Val(2s)	1.113703340	-0.182826430 Hartree
18	C2 Ryd(3s)	0.000341525	1.226233464 Hartree
19	C2 Ryd(4s)	0.000024575	4.244188587 Hartree
20	C2 Val(2p)	1.238087773	-0.070435155 Hartree
21	C2 Ryd(3p)	0.000968054	0.629731019 Hartree
22	C2 Val(2p)	1.238087773	-0.070435155 Hartree
23	C2 Ryd(3p)	0.000968054	0.629731019 Hartree
24	C2 Val(2p)	1.084202491	-0.045971673 Hartree
25	C2 Ryd(3p)	0.000503801	0.552237304 Hartree
26	C2 Ryd(3d)	0.000952965	2.027896582 Hartree
27	C2 Ryd(3d)	0.000705740	1.939571376 Hartree
28	C2 Ryd(3d)	0.000705740	1.939571376 Hartree
29	C2 Ryd(3d)	0.000952965	2.027896582 Hartree
30	C2 Ryd(3d)	0.000824177	2.223793329 Hartree
31	H3 Val(1s)	0.772057494	0.106527523 Hartree
32	H3 Ryd(2s)	0.000934634	0.659742803 Hartree
33	H4 Val(1s)	0.772057494	0.106527523 Hartree
34	H4 Ryd(2s)	0.000934634	0.659742803 Hartree
35	H5 Val(1s)	0.772057494	0.106527523 Hartree
36	H5 Ryd(2s)	0.000934634	0.659742803 Hartree
37	H6 Val(1s)	0.772057494	0.106527523 Hartree
38	H6 Ryd(2s)	0.000934634	0.659742803 Hartree
39	H7 Val(1s)	0.772057494	0.106527523 Hartree
40	H7 Ryd(2s)	0.000934634	0.659742803 Hartree
41	H8 Val(1s)	0.772057494	0.106527523 Hartree
42	H8 Ryd(2s)	0.000934634	0.659742803 Hartree

Display Range		- / 42
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994641	-10.172225960 Hartree
2	CR(1)C2 s(100.00%)	1.999994641	-10.172225960 Hartree
3	BD(1)C1(C2) 1s(28.44%)p2.51(71.51%)d0.00(0.05%)	0.999203770	-0.053974585 Hartree
4	BD(1)C2(C1) 2s(28.44%)p2.51(71.51%)d0.00(0.05%)	0.999203770	-0.053974585 Hartree
5	BD(1)C1(H6) 1s(23.86%)p3.19(76.05%)d0.00(0.09%)	1.226453607	-0.099127883 Hartree
6	BD(1)H6(C1) 6s(100.00%)	0.772056880	0.107050055 Hartree
7	BD(1)C1(H7) 1s(23.86%)p3.19(76.05%)d0.00(0.09%)	1.226453607	-0.099127883 Hartree
8	BD(1)H7(C1) 7s(100.00%)	0.772056880	0.107050055 Hartree
9	BD(1)C1(H8) 1s(23.86%)p3.19(76.05%)d0.00(0.09%)	1.226453607	-0.099127883 Hartree
10	BD(1)H8(C1) 8s(100.00%)	0.772056880	0.107050055 Hartree
11	BD(1)C2(H3) 2s(23.86%)p3.19(76.05%)d0.00(0.09%)	1.226453607	-0.099127883 Hartree
12	BD(1)H3(C2) 3s(100.00%)	0.772056880	0.107050055 Hartree
13	BD(1)C2(H4) 2s(23.86%)p3.19(76.05%)d0.00(0.09%)	1.226453607	-0.099127883 Hartree
14	BD(1)H4(C2) 4s(100.00%)	0.772056880	0.107050055 Hartree
15	BD(1)C2(H5) 2s(23.86%)p3.19(76.05%)d0.00(0.09%)	1.226453607	-0.099127883 Hartree
16	BD(1)H5(C2) 5s(100.00%)	0.772056880	0.107050055 Hartree
17	RY(1)C1 s(0.00%)p1.00(76.94%)d0.30(23.06%)	0.001155492	1.011712517 Hartree
18	RY(2)C1 s(0.00%)p1.00(76.94%)d0.30(23.06%)	0.001155492	1.011712517 Hartree
19	RY(3)C1 s(38.27%)p1.50(57.40%)d0.11(4.33%)	0.000151185	1.240456922 Hartree
20	RY(4)C1 s(62.24%)p0.60(37.07%)d0.01(0.69%)	0.000002191	1.281085921 Hartree
21	RY(5)C1 s(94.60%)p0.00(0.22%)d0.05(5.18%)	0.000000000	3.540918889 Hartree
22	RY(6)C1 s(0.00%)p1.00(3.44%)d28.06(96.56%)	0.000000000	1.933550957 Hartree
23	RY(7)C1 s(0.00%)p1.00(19.74%)d4.07(80.26%)	0.000000000	1.647305065 Hartree
24	RY(8)C1 s(0.00%)p1.00(21.00%)d3.76(79.00%)	0.000000000	1.650553415 Hartree
25	RY(9)C1 s(0.00%)p1.00(2.18%)d44.82(97.82%)	0.000000000	1.930302607 Hartree
26	RY(10)C1 s(4.86%)p1.11(5.41%)d18.45(89.73%)	0.000000021	2.174941649 Hartree
27	RY(1)C2 s(0.00%)p1.00(76.94%)d0.30(23.06%)	0.001155492	1.011712517 Hartree
28	RY(2)C2 s(0.00%)p1.00(76.94%)d0.30(23.06%)	0.001155492	1.011712517 Hartree
29	RY(3)C2 s(38.27%)p1.50(57.40%)d0.11(4.33%)	0.000151185	1.240456922 Hartree
30	RY(4)C2 s(62.24%)p0.60(37.07%)d0.01(0.69%)	0.000002191	1.281085930 Hartree
31	RY(5)C2 s(94.60%)p0.00(0.22%)d0.05(5.18%)	0.000000000	3.540918813 Hartree
32	RY(6)C2 s(0.00%)p1.00(3.44%)d28.06(96.56%)	0.000000000	1.933550957 Hartree
33	RY(7)C2 s(0.00%)p1.00(19.74%)d4.07(80.26%)	0.000000000	1.647305065 Hartree
34	RY(8)C2 s(0.00%)p1.00(21.00%)d3.76(79.00%)	0.000000000	1.650553415 Hartree
35	RY(9)C2 s(0.00%)p1.00(2.18%)d44.82(97.82%)	0.000000000	1.930302607 Hartree
36	RY(10)C2 s(4.86%)p1.11(5.41%)d18.45(89.73%)	0.000000021	2.174941717 Hartree
37	RY(1)H3 s(100.00%)	0.000935248	0.659220272 Hartree
38	RY(1)H4 s(100.00%)	0.000935248	0.659220272 Hartree
39	RY(1)H5 s(100.00%)	0.000935248	0.659220272 Hartree
40	RY(1)H6 s(100.00%)	0.000935248	0.659220272 Hartree
41	RY(1)H7 s(100.00%)	0.000935248	0.659220272 Hartree
42	RY(1)H8 s(100.00%)	0.000935248	0.659220272 Hartree

Display Range		- / 42
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	358	1.999994641	-10.172225960 Hartree
2	CR(1)C2	359	1.999994641	-10.172225960 Hartree
3	BD(1)C1-C2	360, 361	1.997441800	-0.506248111 Hartree
4	BD(1)C1-H6	362, 363	1.991450255	-0.455496179 Hartree
5	BD(1)C1-H7	364, 365	1.991450255	-0.455496179 Hartree
6	BD(1)C1-H8	366, 367	1.991450255	-0.455496179 Hartree
7	BD(1)C2-H3	368, 369	1.991450255	-0.455496179 Hartree
8	BD(1)C2-H4	370, 371	1.991450255	-0.455496179 Hartree
9	BD(1)C2-H5	372, 373	1.991450255	-0.455496179 Hartree
10	BD*(1)C1-C2		0.000965741	0.398298942 Hartree
11	BD*(1)C1-H6		0.007060233	0.463418351 Hartree
12	BD*(1)C1-H7		0.007060233	0.463418351 Hartree
13	BD*(1)C1-H8		0.007060233	0.463418351 Hartree
14	BD*(1)C2-H3		0.007060233	0.463418351 Hartree
15	BD*(1)C2-H4		0.007060233	0.463418351 Hartree
16	BD*(1)C2-H5		0.007060233	0.463418351 Hartree
17	RY(1)C1	374	0.001155492	1.011712517 Hartree
18	RY(2)C1	375	0.001155492	1.011712517 Hartree
19	RY(3)C1	376	0.000151185	1.240456922 Hartree
20	RY(4)C1	377	0.000002191	1.281085921 Hartree
21	RY(5)C1	378	0.000000000	3.540918889 Hartree
22	RY(6)C1	379	0.000000000	1.933550957 Hartree
23	RY(7)C1	380	0.000000000	1.647305065 Hartree
24	RY(8)C1	381	0.000000000	1.650553415 Hartree
25	RY(9)C1	382	0.000000000	1.930302607 Hartree
26	RY(10)C1	383	0.000000021	2.174941649 Hartree
27	RY(1)C2	384	0.001155492	1.011712517 Hartree
28	RY(2)C2	385	0.001155492	1.011712517 Hartree
29	RY(3)C2	386	0.000151185	1.240456922 Hartree
30	RY(4)C2	387	0.000002191	1.281085930 Hartree
31	RY(5)C2	388	0.000000000	3.540918813 Hartree
32	RY(6)C2	389	0.000000000	1.933550957 Hartree
33	RY(7)C2	390	0.000000000	1.647305065 Hartree
34	RY(8)C2	391	0.000000000	1.650553415 Hartree
35	RY(9)C2	392	0.000000000	1.930302607 Hartree
36	RY(10)C2	393	0.000000021	2.174941717 Hartree
37	RY(1)H3	394	0.000935248	0.659220272 Hartree
38	RY(1)H4	395	0.000935248	0.659220272 Hartree
39	RY(1)H5	396	0.000935248	0.659220272 Hartree
40	RY(1)H6	397	0.000935248	0.659220272 Hartree
41	RY(1)H7	398	0.000935248	0.659220272 Hartree
42	RY(1)H8	399	0.000935248	0.659220272 Hartree

"THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS."