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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3D	¹A_1g
1	2	no	D3H	¹A₁^'

	hartrees
Energy at 0K	-79.502610
Energy at 298.15K	-79.508572
HF Energy	-79.228573
Nuclear repulsion energy	42.253865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3128	2890	0.00
2	A_1g	1510	1395	0.00
3	A_1g	1054	974	0.00
4	A_1u	325	301	0.00
5	A_2u	3125	2886	51.25
6	A_2u	1480	1367	1.61
7	E_g	3189	2946	0.00
7	E_g	3189	2946	0.00
8	E_g	1577	1456	0.00
8	E_g	1577	1456	0.00
9	E_g	1282	1184	0.00
9	E_g	1282	1184	0.00
10	E_u	3211	2966	65.72
10	E_u	3211	2966	65.73
11	E_u	1582	1461	8.37
11	E_u	1582	1461	8.37
12	E_u	856	791	4.04
12	E_u	856	791	4.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.763
C2	0.000	0.000	-0.763
H3	0.000	1.018	1.158
H4	-0.882	-0.509	1.158
H5	0.882	-0.509	1.158
H6	0.000	-1.018	-1.158
H7	-0.882	0.509	-1.158
H8	0.882	0.509	-1.158

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5261	1.0923	1.0923	1.0923	2.1744	2.1744	2.1744
C2	1.5261		2.1744	2.1744	2.1744	1.0923	1.0923	1.0923
H3	1.0923	2.1744		1.7639	1.7639	3.0844	2.5302	2.5302
H4	1.0923	2.1744	1.7639		1.7639	2.5302	2.5302	3.0844
H5	1.0923	2.1744	1.7639	1.7639		2.5302	3.0844	2.5302
H6	2.1744	1.0923	3.0844	2.5302	2.5302		1.7639	1.7639
H7	2.1744	1.0923	2.5302	2.5302	3.0844	1.7639		1.7639
H8	2.1744	1.0923	2.5302	3.0844	2.5302	1.7639	1.7639

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: CID/6-31G*

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.201	C1	C2	H7	111.201
C1	C2	H8	111.201	C2	C1	H3	111.201
C2	C1	H4	111.201	C2	C1	H5	111.201
H3	C1	H4	107.687	H3	C1	H5	107.687
H4	C1	H5	107.687	H6	C2	H7	107.687
H6	C2	H8	107.687	H7	C2	H8	107.687

	hartrees
Energy at 0K	-79.497793
Energy at 298.15K
HF Energy	-79.223812
Nuclear repulsion energy	42.089475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3141	2901	0.00
2	A₁'	1530	1413	0.00
3	A₁'	1052	972	0.00
4	A₁"	316i	292i	0.00
5	A₂"	3131	2892	54.03
6	A₂"	1480	1367	1.26
7	E'	3216	2971	56.73
7	E'	3216	2971	56.73
8	E'	1588	1467	9.39
8	E'	1588	1467	9.39
9	E'	941	869	3.69
9	E'	941	869	3.69
10	E"	3196	2953	0.00
10	E"	3196	2953	0.00
11	E"	1574	1454	0.00
11	E"	1574	1454	0.00
12	E"	1231	1137	0.00
12	E"	1231	1137	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.770
C2	0.000	0.000	-0.770
H3	0.000	1.014	1.173
H4	-0.878	-0.507	1.173
H5	0.878	-0.507	1.173
H6	0.000	1.014	-1.173
H7	0.878	-0.507	-1.173
H8	-0.878	-0.507	-1.173

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5396	1.0914	1.0914	1.0914	2.1915	2.1915	2.1915
C2	1.5396		2.1915	2.1915	2.1915	1.0914	1.0914	1.0914
H3	1.0914	2.1915		1.7566	1.7566	2.3459	2.9307	2.9307
H4	1.0914	2.1915	1.7566		1.7566	2.9307	2.9307	2.3459
H5	1.0914	2.1915	1.7566	1.7566		2.9307	2.3459	2.9307
H6	2.1915	1.0914	2.3459	2.9307	2.9307		1.7566	1.7566
H7	2.1915	1.0914	2.9307	2.9307	2.3459	1.7566		1.7566
H8	2.1915	1.0914	2.9307	2.3459	2.9307	1.7566	1.7566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.679	C1	C2	H7	111.679
C1	C2	H8	111.679	C2	C1	H3	111.679
C2	C1	H4	111.679	C2	C1	H5	111.679
H3	C1	H4	107.176	H3	C1	H5	107.176
H4	C1	H5	107.176	H6	C2	H7	107.176
H6	C2	H8	107.176	H7	C2	H8	107.176

All results from a given calculation for C2H6 (Ethane)

using model chemistry: CID/6-31G*

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)