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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	-79.520905
Energy at 298.15K	-79.526857
HF Energy	-79.228455
Nuclear repulsion energy	42.188615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3105	2915	0.00
2	A_1g	1493	1402	0.00
3	A_1g	1048	983	0.00
4	A_1u	326	306	0.00
5	A_2u	3105	2914	47.96
6	A_2u	1464	1374	1.80
7	E_g	3170	2976	0.00
7	E_g	3170	2976	0.00
8	E_g	1562	1466	0.00
8	E_g	1562	1466	0.00
9	E_g	1269	1191	0.00
9	E_g	1269	1191	0.00
10	E_u	3191	2995	61.17
10	E_u	3191	2995	61.17
11	E_u	1567	1471	8.69
11	E_u	1567	1471	8.69
12	E_u	848	796	4.29
12	E_u	848	796	4.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.764
C2	0.000	0.000	-0.764
H3	0.000	1.020	1.159
H4	-0.884	-0.510	1.159
H5	0.884	-0.510	1.159
H6	0.000	-1.020	-1.159
H7	-0.884	0.510	-1.159
H8	0.884	0.510	-1.159

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5283	1.0942	1.0942	1.0942	2.1773	2.1773	2.1773
C2	1.5283		2.1773	2.1773	2.1773	1.0942	1.0942	1.0942
H3	1.0942	2.1773		1.7673	1.7673	3.0887	2.5331	2.5331
H4	1.0942	2.1773	1.7673		1.7673	2.5331	2.5331	3.0887
H5	1.0942	2.1773	1.7673	1.7673		2.5331	3.0887	2.5331
H6	2.1773	1.0942	3.0887	2.5331	2.5331		1.7673	1.7673
H7	2.1773	1.0942	2.5331	2.5331	3.0887	1.7673		1.7673
H8	2.1773	1.0942	2.5331	3.0887	2.5331	1.7673	1.7673

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: MP3/6-31G*

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	111.167	C1	C2	H7	111.167
C1	C2	H8	111.167	C2	C1	H3	111.167
C2	C1	H4	111.167	C2	C1	H5	111.167
H3	C1	H4	107.724	H3	C1	H5	107.724
H4	C1	H5	107.724	H6	C2	H7	107.724
H6	C2	H8	107.724	H7	C2	H8	107.724

	hartrees
Energy at 0K	-79.516041
Energy at 298.15K
HF Energy	-79.223692
Nuclear repulsion energy	42.025768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3117	2926	0.00
2	A₁'	1513	1420	0.00
3	A₁'	1045	981	0.00
4	A₁"	317i	298i	0.00
5	A₂"	3111	2920	50.62
6	A₂"	1464	1374	1.45
7	E'	3195	2999	52.83
7	E'	3195	2999	52.83
8	E'	1573	1477	9.72
8	E'	1573	1477	9.72
9	E'	934	876	3.93
9	E'	934	876	3.93
10	E"	3177	2982	0.00
10	E"	3177	2982	0.00
11	E"	1559	1463	0.00
11	E"	1559	1463	0.00
12	E"	1216	1141	0.00
12	E"	1216	1141	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.771
C2	0.000	0.000	-0.771
H3	0.000	1.016	1.174
H4	-0.880	-0.508	1.174
H5	0.880	-0.508	1.174
H6	0.000	1.016	-1.174
H7	0.880	-0.508	-1.174
H8	-0.880	-0.508	-1.174

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5415	1.0933	1.0933	1.0933	2.1945	2.1945	2.1945
C2	1.5415		2.1945	2.1945	2.1945	1.0933	1.0933	1.0933
H3	1.0933	2.1945		1.7600	1.7600	2.3485	2.9348	2.9348
H4	1.0933	2.1945	1.7600		1.7600	2.9348	2.9348	2.3485
H5	1.0933	2.1945	1.7600	1.7600		2.9348	2.3485	2.9348
H6	2.1945	1.0933	2.3485	2.9348	2.9348		1.7600	1.7600
H7	2.1945	1.0933	2.9348	2.9348	2.3485	1.7600		1.7600
H8	2.1945	1.0933	2.9348	2.3485	2.9348	1.7600	1.7600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.657	C1	C2	H7	111.657
C1	C2	H8	111.657	C2	C1	H3	111.657
C2	C1	H4	111.657	C2	C1	H5	111.657
H3	C1	H4	107.199	H3	C1	H5	107.199
H4	C1	H5	107.199	H6	C2	H7	107.199
H6	C2	H8	107.199	H7	C2	H8	107.199

All results from a given calculation for C2H6 (Ethane)

using model chemistry: MP3/6-31G*

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)