WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₂H₆
Symmetry	D3H
Basis	6-31G(d)
RB3LYP Energy	-79.8259275182 Hartree
Dipole Moment	0.0000 Debye
Server	batch (116419)
CPU time	1.3 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	80.8396357	2.69651999384
b	19.5496494	0.65210611136
c	19.5496494	0.65210611136

Partial Charges

Atom	Symbol	Charge
1	C	-0.442837
2	C	-0.442837
3	H	0.147612
4	H	0.147612
5	H	0.147612
6	H	0.147612
7	H	0.147612
8	H	0.147612

Molecular Orbitals

Display Range		- / 42
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1'	2	-10.17186 Hartree
2	A2"	2	-10.17167 Hartree
3	A1'	2	-0.74409 Hartree
4	A2"	2	-0.61357 Hartree
5	E'	2	-0.42863 Hartree
6	E'	2	-0.42863 Hartree
7	A1'	2	-0.36232 Hartree
8	E"	2	-0.33815 Hartree
9	E"	2	-0.33815 Hartree
10	A1'	0	0.10539 Hartree
11	E'	0	0.13530 Hartree
12	E'	0	0.13530 Hartree
13	A2"	0	0.15449 Hartree
14	E"	0	0.23693 Hartree
15	E"	0	0.23693 Hartree
16	A2"	0	0.24193 Hartree
17	A1'	0	0.51853 Hartree
18	E'	0	0.53490 Hartree
19	E'	0	0.53490 Hartree
20	A2"	0	0.66574 Hartree
21	E"	0	0.68983 Hartree
22	E"	0	0.68983 Hartree
23	E'	0	0.85849 Hartree
24	E'	0	0.85849 Hartree
25	E"	0	0.91527 Hartree
26	E"	0	0.91527 Hartree
27	A1'	0	0.91678 Hartree
28	A2"	0	0.97776 Hartree
29	A1'	0	1.03891 Hartree
30	A2"	0	1.46796 Hartree
31	E'	0	1.49011 Hartree
32	E'	0	1.49011 Hartree
33	A1'	0	1.91571 Hartree
34	E"	0	2.06007 Hartree
35	E"	0	2.06007 Hartree
36	E'	0	2.12865 Hartree
37	E'	0	2.12865 Hartree
38	E"	0	2.41914 Hartree
39	E"	0	2.41914 Hartree
40	A2"	0	2.57871 Hartree
41	A1'	0	4.13145 Hartree
42	A2"	0	4.38550 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.68659
2	C	-0.68659
3	H	0.22886
4	H	0.22886
5	H	0.22886
6	H	0.22886
7	H	0.22886
8	H	0.22886

Natural Atomic Orbitals

Display Range		- / 42
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997147	-10.171739510 Hartree
2	C1 Val(2s)	1.115173248	-0.184011252 Hartree
3	C1 Ryd(3s)	0.000338211	1.228901817 Hartree
4	C1 Ryd(4s)	0.000022401	4.250598109 Hartree
5	C1 Val(2p)	1.241284059	-0.068313018 Hartree
6	C1 Ryd(3p)	0.001276440	0.649181124 Hartree
7	C1 Val(2p)	1.241284059	-0.068313018 Hartree
8	C1 Ryd(3p)	0.001276440	0.649181124 Hartree
9	C1 Val(2p)	1.081402395	-0.046389001 Hartree
10	C1 Ryd(3p)	0.000490303	0.556370813 Hartree
11	C1 Ryd(3d)	0.000872084	2.022807201 Hartree
12	C1 Ryd(3d)	0.000746914	1.939501528 Hartree
13	C1 Ryd(3d)	0.000746914	1.939501528 Hartree
14	C1 Ryd(3d)	0.000872084	2.022807201 Hartree
15	C1 Ryd(3d)	0.000803778	2.210728325 Hartree
16	C2 Cor(1s)	1.999997147	-10.171739510 Hartree
17	C2 Val(2s)	1.115173248	-0.184011252 Hartree
18	C2 Ryd(3s)	0.000338211	1.228901817 Hartree
19	C2 Ryd(4s)	0.000022401	4.250598109 Hartree
20	C2 Val(2p)	1.241284059	-0.068313018 Hartree
21	C2 Ryd(3p)	0.001276440	0.649181124 Hartree
22	C2 Val(2p)	1.241284059	-0.068313018 Hartree
23	C2 Ryd(3p)	0.001276440	0.649181124 Hartree
24	C2 Val(2p)	1.081402395	-0.046389001 Hartree
25	C2 Ryd(3p)	0.000490303	0.556370813 Hartree
26	C2 Ryd(3d)	0.000872084	2.022807201 Hartree
27	C2 Ryd(3d)	0.000746914	1.939501528 Hartree
28	C2 Ryd(3d)	0.000746914	1.939501528 Hartree
29	C2 Ryd(3d)	0.000872084	2.022807201 Hartree
30	C2 Ryd(3d)	0.000803778	2.210728325 Hartree
31	H3 Val(1s)	0.770429679	0.109463861 Hartree
32	H3 Ryd(2s)	0.000708161	0.653463246 Hartree
33	H4 Val(1s)	0.770429679	0.109463861 Hartree
34	H4 Ryd(2s)	0.000708161	0.653463246 Hartree
35	H5 Val(1s)	0.770429679	0.109463861 Hartree
36	H5 Ryd(2s)	0.000708161	0.653463246 Hartree
37	H6 Val(1s)	0.770429679	0.109463861 Hartree
38	H6 Ryd(2s)	0.000708161	0.653463246 Hartree
39	H7 Val(1s)	0.770429679	0.109463861 Hartree
40	H7 Ryd(2s)	0.000708161	0.653463246 Hartree
41	H8 Val(1s)	0.770429679	0.109463861 Hartree
42	H8 Ryd(2s)	0.000708161	0.653463246 Hartree

Natural Hybrid Orbitals

Display Range		- / 42
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997147	-10.171739510 Hartree
2	CR(1)C2 s(100.00%)	1.999997147	-10.171739510 Hartree
3	BD(1)C1(C2) 1s(28.25%)p2.54(71.71%)d0.00(0.05%)	0.999323267	-0.058027852 Hartree
4	BD(1)C2(C1) 2s(28.25%)p2.54(71.71%)d0.00(0.05%)	0.999323267	-0.058027852 Hartree
5	BD(1)C1(H6) 1s(23.93%)p3.18(75.99%)d0.00(0.08%)	1.228084929	-0.096984075 Hartree
6	BD(1)H6(C1) 6s(100.00%)	0.770429642	0.109592148 Hartree
7	BD(1)C1(H7) 1s(23.93%)p3.18(75.99%)d0.00(0.08%)	1.228084929	-0.096984075 Hartree
8	BD(1)H7(C1) 7s(100.00%)	0.770429642	0.109592148 Hartree
9	BD(1)C1(H8) 1s(23.93%)p3.18(75.99%)d0.00(0.08%)	1.228084929	-0.096984075 Hartree
10	BD(1)H8(C1) 8s(100.00%)	0.770429642	0.109592148 Hartree
11	BD(1)C2(H3) 2s(23.93%)p3.18(75.99%)d0.00(0.08%)	1.228084929	-0.096984075 Hartree
12	BD(1)H3(C2) 3s(100.00%)	0.770429642	0.109592148 Hartree
13	BD(1)C2(H4) 2s(23.93%)p3.18(75.99%)d0.00(0.08%)	1.228084929	-0.096984075 Hartree
14	BD(1)H4(C2) 4s(100.00%)	0.770429642	0.109592148 Hartree
15	BD(1)C2(H5) 2s(23.93%)p3.18(75.99%)d0.00(0.08%)	1.228084929	-0.096984075 Hartree
16	BD(1)H5(C2) 5s(100.00%)	0.770429642	0.109592148 Hartree
17	RY(1)C1 s(0.00%)p1.00(83.59%)d0.20(16.41%)	0.001434001	0.882482601 Hartree
18	RY(2)C1 s(0.00%)p1.00(83.59%)d0.20(16.41%)	0.001434001	0.882482601 Hartree
19	RY(3)C1 s(46.37%)p1.08(49.89%)d0.08(3.74%)	0.000142805	1.295683378 Hartree
20	RY(4)C1 s(98.31%)p0.00(0.46%)d0.01(1.22%)	0.000000000	3.659519969 Hartree
21	RY(5)C1 s(53.95%)p0.70(37.89%)d0.15(8.16%)	0.000000436	1.194826137 Hartree
22	RY(6)C1 s(0.00%)p1.00(0.24%)d99.99(99.76%)	0.000000000	2.006495003 Hartree
23	RY(7)C1 s(0.00%)p1.00(16.29%)d5.14(83.71%)	0.000000000	1.717868007 Hartree
24	RY(8)C1 s(0.00%)p1.00(16.34%)d5.12(83.66%)	0.000000000	1.721874331 Hartree
25	RY(9)C1 s(0.00%)p1.00(0.19%)d99.99(99.81%)	0.000000000	2.002488679 Hartree
26	RY(10)C1 s(1.35%)p8.80(11.85%)d64.45(86.80%)	0.000000035	2.087811854 Hartree
27	RY(1)C2 s(0.00%)p1.00(83.59%)d0.20(16.41%)	0.001434001	0.882482601 Hartree
28	RY(2)C2 s(0.00%)p1.00(83.59%)d0.20(16.41%)	0.001434001	0.882482601 Hartree
29	RY(3)C2 s(46.37%)p1.08(49.89%)d0.08(3.74%)	0.000142805	1.295683378 Hartree
30	RY(4)C2 s(98.31%)p0.00(0.46%)d0.01(1.22%)	0.000000000	3.659520013 Hartree
31	RY(5)C2 s(53.95%)p0.70(37.89%)d0.15(8.16%)	0.000000436	1.194826095 Hartree
32	RY(6)C2 s(0.00%)p1.00(0.24%)d99.99(99.76%)	0.000000000	2.006495003 Hartree
33	RY(7)C2 s(0.00%)p1.00(16.29%)d5.14(83.71%)	0.000000000	1.717868007 Hartree
34	RY(8)C2 s(0.00%)p1.00(16.34%)d5.12(83.66%)	0.000000000	1.721874331 Hartree
35	RY(9)C2 s(0.00%)p1.00(0.19%)d99.99(99.81%)	0.000000000	2.002488679 Hartree
36	RY(10)C2 s(1.35%)p8.80(11.85%)d64.45(86.80%)	0.000000035	2.087811853 Hartree
37	RY(1)H3 s(100.00%)	0.000708199	0.653334959 Hartree
38	RY(1)H4 s(100.00%)	0.000708199	0.653334959 Hartree
39	RY(1)H5 s(100.00%)	0.000708199	0.653334959 Hartree
40	RY(1)H6 s(100.00%)	0.000708199	0.653334959 Hartree
41	RY(1)H7 s(100.00%)	0.000708199	0.653334959 Hartree
42	RY(1)H8 s(100.00%)	0.000708199	0.653334959 Hartree

Natural Bond Orbitals

Display Range		- / 42
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	3192	1.999997147	-10.171739510 Hartree
2	CR(1)C2	3193	1.999997147	-10.171739510 Hartree
3	BD(1)C1-C2	3194, 3195	1.997808203	-0.500525082 Hartree
4	BD(1)C1-H6	3196, 3197	1.993566132	-0.455663360 Hartree
5	BD(1)C1-H7	3198, 3199	1.993566132	-0.455663360 Hartree
6	BD(1)C1-H8	3200, 3201	1.993566132	-0.455663360 Hartree
7	BD(1)C2-H3	3202, 3203	1.993566132	-0.455663360 Hartree
8	BD(1)C2-H4	3204, 3205	1.993566132	-0.455663360 Hartree
9	BD(1)C2-H5	3206, 3207	1.993566132	-0.455663360 Hartree
10	BD*(1)C1-C2		0.000838331	0.384469377 Hartree
11	BD*(1)C1-H6		0.004948439	0.468271433 Hartree
12	BD*(1)C1-H7		0.004948439	0.468271433 Hartree
13	BD*(1)C1-H8		0.004948439	0.468271433 Hartree
14	BD*(1)C2-H3		0.004948439	0.468271433 Hartree
15	BD*(1)C2-H4		0.004948439	0.468271433 Hartree
16	BD*(1)C2-H5		0.004948439	0.468271433 Hartree
17	RY(1)C1	3208	0.001434001	0.882482601 Hartree
18	RY(2)C1	3209	0.001434001	0.882482601 Hartree
19	RY(3)C1	3210	0.000142805	1.295683378 Hartree
20	RY(4)C1	3211	0.000000000	3.659519969 Hartree
21	RY(5)C1	3212	0.000000436	1.194826137 Hartree
22	RY(6)C1	3213	0.000000000	2.006495003 Hartree
23	RY(7)C1	3214	0.000000000	1.717868007 Hartree
24	RY(8)C1	3215	0.000000000	1.721874331 Hartree
25	RY(9)C1	3216	0.000000000	2.002488679 Hartree
26	RY(10)C1	3217	0.000000035	2.087811854 Hartree
27	RY(1)C2	3218	0.001434001	0.882482601 Hartree
28	RY(2)C2	3219	0.001434001	0.882482601 Hartree
29	RY(3)C2	3220	0.000142805	1.295683378 Hartree
30	RY(4)C2	3221	0.000000000	3.659520013 Hartree
31	RY(5)C2	3222	0.000000436	1.194826095 Hartree
32	RY(6)C2	3223	0.000000000	2.006495003 Hartree
33	RY(7)C2	3224	0.000000000	1.717868007 Hartree
34	RY(8)C2	3225	0.000000000	1.721874331 Hartree
35	RY(9)C2	3226	0.000000000	2.002488679 Hartree
36	RY(10)C2	3227	0.000000035	2.087811853 Hartree
37	RY(1)H3	3228	0.000708199	0.653334959 Hartree
38	RY(1)H4	3229	0.000708199	0.653334959 Hartree
39	RY(1)H5	3230	0.000708199	0.653334959 Hartree
40	RY(1)H6	3231	0.000708199	0.653334959 Hartree
41	RY(1)H7	3232	0.000708199	0.653334959 Hartree
42	RY(1)H8	3233	0.000708199	0.653334959 Hartree

Quote

GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN

WebMO Job Summary

114316: C2H6 ethane eclipsed TS, 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

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