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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	-79.666443
Energy at 298.15K	-79.672371
HF Energy	-79.260273
Nuclear repulsion energy	42.261743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3050	2935	0.00
2	A_1g	1445	1391	0.00
3	A_1g	1021	982	0.00
4	A_1u	311	299	0.00
5	A_2u	3048	2934	53.12
6	A_2u	1427	1374	0.62
7	E_g	3106	2989	0.00
7	E_g	3106	2989	0.00
8	E_g	1527	1469	0.00
8	E_g	1527	1469	0.00
9	E_g	1239	1192	0.00
9	E_g	1239	1192	0.00
10	E_u	3128	3011	60.54
10	E_u	3128	3011	60.54
11	E_u	1528	1471	7.51
11	E_u	1528	1471	7.51
12	E_u	831	799	2.53
12	E_u	831	799	2.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.764
C2	0.000	0.000	-0.764
H3	0.000	1.017	1.158
H4	-0.881	-0.509	1.158
H5	0.881	-0.509	1.158
H6	0.000	-1.017	-1.158
H7	-0.881	0.509	-1.158
H8	0.881	0.509	-1.158

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5275	1.0912	1.0912	1.0912	2.1746	2.1746	2.1746
C2	1.5275		2.1746	2.1746	2.1746	1.0912	1.0912	1.0912
H3	1.0912	2.1746		1.7623	1.7623	3.0831	2.5298	2.5298
H4	1.0912	2.1746	1.7623		1.7623	2.5298	2.5298	3.0831
H5	1.0912	2.1746	1.7623	1.7623		2.5298	3.0831	2.5298
H6	2.1746	1.0912	3.0831	2.5298	2.5298		1.7623	1.7623
H7	2.1746	1.0912	2.5298	2.5298	3.0831	1.7623		1.7623
H8	2.1746	1.0912	2.5298	3.0831	2.5298	1.7623	1.7623

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: QCISD/aug-cc-pVTZ

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	111.186	C1	C2	H7	111.186
C1	C2	H8	111.186	C2	C1	H3	111.186
C2	C1	H4	111.186	C2	C1	H5	111.186
H3	C1	H4	107.704	H3	C1	H5	107.704
H4	C1	H5	107.704	H6	C2	H7	107.704
H6	C2	H8	107.704	H7	C2	H8	107.704

	hartrees
Energy at 0K	-79.661977
Energy at 298.15K
HF Energy	-79.255425
Nuclear repulsion energy	42.097005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3063	2948	0.00
2	A₁'	1460	1405	0.00
3	A₁'	1017	979	0.00
4	A₁"	308i	296i	0.00
5	A₂"	3055	2940	55.47
6	A₂"	1421	1367	0.30
7	E'	3135	3017	52.43
7	E'	3135	3017	52.44
8	E'	1534	1477	8.93
8	E'	1534	1477	8.93
9	E'	906	872	1.87
9	E'	906	872	1.87
10	E"	3113	2996	0.00
10	E"	3113	2996	0.00
11	E"	1523	1466	0.00
11	E"	1523	1466	0.00
12	E"	1188	1144	0.00
12	E"	1188	1144	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	1.014	1.172
H4	-0.878	-0.507	1.172
H5	0.878	-0.507	1.172
H6	0.000	1.014	-1.172
H7	0.878	-0.507	-1.172
H8	-0.878	-0.507	-1.172

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5413	1.0902	1.0902	1.0902	2.1914	2.1914	2.1914
C2	1.5413		2.1914	2.1914	2.1914	1.0902	1.0902	1.0902
H3	1.0902	2.1914		1.7554	1.7554	2.3446	2.9290	2.9290
H4	1.0902	2.1914	1.7554		1.7554	2.9290	2.9290	2.3446
H5	1.0902	2.1914	1.7554	1.7554		2.9290	2.3446	2.9290
H6	2.1914	1.0902	2.3446	2.9290	2.9290		1.7554	1.7554
H7	2.1914	1.0902	2.9290	2.9290	2.3446	1.7554		1.7554
H8	2.1914	1.0902	2.9290	2.3446	2.9290	1.7554	1.7554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.618	C1	C2	H7	111.618
C1	C2	H8	111.618	C2	C1	H3	111.618
C2	C1	H4	111.618	C2	C1	H5	111.618
H3	C1	H4	107.241	H3	C1	H5	107.241
H4	C1	H5	107.241	H6	C2	H7	107.241
H6	C2	H8	107.241	H7	C2	H8	107.241

All results from a given calculation for C2H6 (Ethane)

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)