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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	-79.013093
Energy at 298.15K	-79.019036
HF Energy	-78.792888
Nuclear repulsion energy	41.752964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3028	2934	0.00
2	A_1g	1477	1432	0.00
3	A_1g	954	925	0.00
4	A_1u	314	304	0.00
5	A_2u	3027	2934	40.83
6	A_2u	1483	1437	3.89
7	E_g	3076	2981	0.00
7	E_g	3076	2981	0.00
8	E_g	1582	1533	0.00
8	E_g	1582	1533	0.00
9	E_g	1275	1235	0.00
9	E_g	1275	1235	0.00
10	E_u	3099	3004	59.03
10	E_u	3099	3004	59.03
11	E_u	1584	1535	7.90
11	E_u	1584	1535	7.90
12	E_u	862	836	5.47
12	E_u	862	836	5.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.779
C2	0.000	0.000	-0.779
H3	0.000	1.028	1.167
H4	-0.891	-0.514	1.167
H5	0.891	-0.514	1.167
H6	0.000	-1.028	-1.167
H7	-0.891	0.514	-1.167
H8	0.891	0.514	-1.167

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5575	1.0994	1.0994	1.0994	2.2009	2.2009	2.2009
C2	1.5575		2.2009	2.2009	2.2009	1.0994	1.0994	1.0994
H3	1.0994	2.2009		1.7814	1.7814	3.1112	2.5508	2.5508
H4	1.0994	2.2009	1.7814		1.7814	2.5508	2.5508	3.1112
H5	1.0994	2.2009	1.7814	1.7814		2.5508	3.1112	2.5508
H6	2.2009	1.0994	3.1112	2.5508	2.5508		1.7814	1.7814
H7	2.2009	1.0994	2.5508	2.5508	3.1112	1.7814		1.7814
H8	2.2009	1.0994	2.5508	3.1112	2.5508	1.7814	1.7814

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: QCISD/3-21G

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	110.687	C1	C2	H7	110.687
C1	C2	H8	110.687	C2	C1	H3	110.687
C2	C1	H4	110.687	C2	C1	H5	110.687
H3	C1	H4	108.229	H3	C1	H5	108.229
H4	C1	H5	108.229	H6	C2	H7	108.229
H6	C2	H8	108.229	H7	C2	H8	108.229

	hartrees
Energy at 0K	-79.008567
Energy at 298.15K
HF Energy	-78.788469
Nuclear repulsion energy	41.576873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3039	2946	0.00
2	A₁'	1498	1452	0.00
3	A₁'	942	913	0.00
4	A₁"	302i	293i	0.00
5	A₂"	3031	2938	43.44
6	A₂"	1478	1432	3.43
7	E'	3104	3008	52.38
7	E'	3104	3008	52.38
8	E'	1592	1543	9.30
8	E'	1592	1543	9.30
9	E'	941	912	5.24
9	E'	941	912	5.24
10	E"	3082	2987	0.00
10	E"	3082	2987	0.00
11	E"	1578	1530	0.00
11	E"	1578	1530	0.00
12	E"	1220	1182	0.00
12	E"	1220	1182	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.786
C2	0.000	0.000	-0.786
H3	0.000	1.025	1.182
H4	-0.888	-0.512	1.182
H5	0.888	-0.512	1.182
H6	0.000	1.025	-1.182
H7	0.888	-0.512	-1.182
H8	-0.888	-0.512	-1.182

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5724	1.0986	1.0986	1.0986	2.2187	2.2187	2.2187
C2	1.5724		2.2187	2.2187	2.2187	1.0986	1.0986	1.0986
H3	1.0986	2.2187		1.7753	1.7753	2.3632	2.9557	2.9557
H4	1.0986	2.2187	1.7753		1.7753	2.9557	2.9557	2.3632
H5	1.0986	2.2187	1.7753	1.7753		2.9557	2.3632	2.9557
H6	2.2187	1.0986	2.3632	2.9557	2.9557		1.7753	1.7753
H7	2.2187	1.0986	2.9557	2.9557	2.3632	1.7753		1.7753
H8	2.2187	1.0986	2.9557	2.3632	2.9557	1.7753	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.094	C1	C2	H7	111.094
C1	C2	H8	111.094	C2	C1	H3	111.094
C2	C1	H4	111.094	C2	C1	H5	111.094
H3	C1	H4	107.800	H3	C1	H5	107.800
H4	C1	H5	107.801	H6	C2	H7	107.800
H6	C2	H8	107.800	H7	C2	H8	107.801

All results from a given calculation for C2H6 (Ethane)

using model chemistry: QCISD/3-21G

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)