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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	-79.560057
Energy at 298.15K	-79.565984
HF Energy	-79.242324
Nuclear repulsion energy	42.097118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3040	2910	0.00
2	A_1g	1462	1400	0.00
3	A_1g	1027	983	0.00
4	A_1u	316	303	0.00
5	A_2u	3037	2908	59.29
6	A_2u	1439	1378	3.75
7	E_g	3097	2965	0.00
7	E_g	3097	2965	0.00
8	E_g	1533	1467	0.00
8	E_g	1533	1467	0.00
9	E_g	1244	1191	0.00
9	E_g	1244	1191	0.00
10	E_u	3120	2987	74.42
10	E_u	3120	2987	74.43
11	E_u	1536	1470	11.74
11	E_u	1536	1470	11.74
12	E_u	831	796	3.84
12	E_u	831	796	3.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.766
C2	0.000	0.000	-0.766
H3	0.000	1.022	1.163
H4	-0.885	-0.511	1.163
H5	0.885	-0.511	1.163
H6	0.000	-1.022	-1.163
H7	-0.885	0.511	-1.163
H8	0.885	0.511	-1.163

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5316	1.0963	1.0963	1.0963	2.1831	2.1831	2.1831
C2	1.5316		2.1831	2.1831	2.1831	1.0963	1.0963	1.0963
H3	1.0963	2.1831		1.7696	1.7696	3.0967	2.5413	2.5413
H4	1.0963	2.1831	1.7696		1.7696	2.5413	2.5413	3.0967
H5	1.0963	2.1831	1.7696	1.7696		2.5413	3.0967	2.5413
H6	2.1831	1.0963	3.0967	2.5413	2.5413		1.7696	1.7696
H7	2.1831	1.0963	2.5413	2.5413	3.0967	1.7696		1.7696
H8	2.1831	1.0963	2.5413	3.0967	2.5413	1.7696	1.7696

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: QCISD/6-311G*

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	111.266	C1	C2	H7	111.266
C1	C2	H8	111.266	C2	C1	H3	111.266
C2	C1	H4	111.266	C2	C1	H5	111.266
H3	C1	H4	107.619	H3	C1	H5	107.619
H4	C1	H5	107.619	H6	C2	H7	107.619
H6	C2	H8	107.619	H7	C2	H8	107.619

	hartrees
Energy at 0K	-79.555496
Energy at 298.15K
HF Energy	-79.237591
Nuclear repulsion energy	41.937571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3052	2922	0.00
2	A₁'	1486	1423	0.00
3	A₁'	1026	982	0.00
4	A₁"	307i	294i	0.00
5	A₂"	3043	2914	62.10
6	A₂"	1440	1379	3.40
7	E'	3124	2991	64.95
7	E'	3124	2991	64.95
8	E'	1543	1478	12.78
8	E'	1543	1478	12.78
9	E'	916	877	3.56
9	E'	916	877	3.56
10	E"	3103	2971	0.00
10	E"	3103	2971	0.00
11	E"	1530	1464	0.00
11	E"	1530	1464	0.00
12	E"	1194	1143	0.00
12	E"	1194	1143	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.772
C2	0.000	0.000	-0.772
H3	0.000	1.017	1.179
H4	-0.881	-0.509	1.179
H5	0.881	-0.509	1.179
H6	0.000	1.017	-1.179
H7	0.881	-0.509	-1.179
H8	-0.881	-0.509	-1.179

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5447	1.0954	1.0954	1.0954	2.2003	2.2003	2.2003
C2	1.5447		2.2003	2.2003	2.2003	1.0954	1.0954	1.0954
H3	1.0954	2.2003		1.7618	1.7618	2.3574	2.9430	2.9430
H4	1.0954	2.2003	1.7618		1.7618	2.9430	2.9430	2.3574
H5	1.0954	2.2003	1.7618	1.7618		2.9430	2.3574	2.9430
H6	2.2003	1.0954	2.3574	2.9430	2.9430		1.7618	1.7618
H7	2.2003	1.0954	2.9430	2.9430	2.3574	1.7618		1.7618
H8	2.2003	1.0954	2.9430	2.3574	2.9430	1.7618	1.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.776	C1	C2	H7	111.776
C1	C2	H8	111.776	C2	C1	H3	111.776
C2	C1	H4	111.776	C2	C1	H5	111.776
H3	C1	H4	107.072	H3	C1	H5	107.072
H4	C1	H5	107.072	H6	C2	H7	107.072
H6	C2	H8	107.072	H7	C2	H8	107.072

All results from a given calculation for C2H6 (Ethane)

using model chemistry: QCISD/6-311G*

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)