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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	-79.400821
Energy at 298.15K	-79.406781
HF Energy	-79.196648
Nuclear repulsion energy	41.907077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3065	2875	0.00
2	A_1g	1502	1408	0.00
3	A_1g	1022	958	0.00
4	A_1u	317	297	0.00
5	A_2u	3056	2866	57.76
6	A_2u	1498	1405	2.98
7	E_g	3115	2922	0.00
7	E_g	3115	2922	0.00
8	E_g	1574	1476	0.00
8	E_g	1574	1476	0.00
9	E_g	1290	1210	0.00
9	E_g	1290	1210	0.00
10	E_u	3139	2944	81.85
10	E_u	3139	2944	81.85
11	E_u	1579	1481	8.77
11	E_u	1579	1481	8.77
12	E_u	865	811	4.48
12	E_u	865	811	4.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.772
C2	0.000	0.000	-0.772
H3	0.000	1.025	1.168
H4	-0.888	-0.512	1.168
H5	0.888	-0.512	1.168
H6	0.000	-1.025	-1.168
H7	-0.888	0.512	-1.168
H8	0.888	0.512	-1.168

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5440	1.0986	1.0986	1.0986	2.1938	2.1938	2.1938
C2	1.5440		2.1938	2.1938	2.1938	1.0986	1.0986	1.0986
H3	1.0986	2.1938		1.7752	1.7752	3.1073	2.5503	2.5503
H4	1.0986	2.1938	1.7752		1.7752	2.5503	2.5503	3.1073
H5	1.0986	2.1938	1.7752	1.7752		2.5503	3.1073	2.5503
H6	2.1938	1.0986	3.1073	2.5503	2.5503		1.7752	1.7752
H7	2.1938	1.0986	2.5503	2.5503	3.1073	1.7752		1.7752
H8	2.1938	1.0986	2.5503	3.1073	2.5503	1.7752	1.7752

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: CISD/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	111.109	C1	C2	H7	111.109
C1	C2	H8	111.109	C2	C1	H3	111.109
C2	C1	H4	111.109	C2	C1	H5	111.109
H3	C1	H4	107.785	H3	C1	H5	107.785
H4	C1	H5	107.785	H6	C2	H7	107.785
H6	C2	H8	107.785	H7	C2	H8	107.785

	hartrees
Energy at 0K	-79.396161
Energy at 298.15K
HF Energy	-79.192225
Nuclear repulsion energy	41.754654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3076	2885	0.00
2	A₁'	1522	1428	0.00
3	A₁'	1013	950	0.00
4	A₁"	310i	290i	0.00
5	A₂"	3060	2870	61.58
6	A₂"	1494	1401	2.75
7	E'	3143	2947	71.50
7	E'	3143	2947	71.50
8	E'	1584	1486	10.07
8	E'	1584	1486	10.07
9	E'	948	889	4.49
9	E'	948	889	4.49
10	E"	3121	2926	0.00
10	E"	3121	2926	0.00
11	E"	1569	1471	0.00
11	E"	1569	1471	0.00
12	E"	1235	1159	0.00
12	E"	1235	1159	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.778
C2	0.000	0.000	-0.778
H3	0.000	1.021	1.181
H4	-0.884	-0.511	1.181
H5	0.884	-0.511	1.181
H6	0.000	1.021	-1.181
H7	0.884	-0.511	-1.181
H8	-0.884	-0.511	-1.181

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5564	1.0980	1.0980	1.0980	2.2097	2.2097	2.2097
C2	1.5564		2.2097	2.2097	2.2097	1.0980	1.0980	1.0980
H3	1.0980	2.2097		1.7689	1.7689	2.3626	2.9514	2.9514
H4	1.0980	2.2097	1.7689		1.7689	2.9514	2.9514	2.3626
H5	1.0980	2.2097	1.7689	1.7689		2.9514	2.3626	2.9514
H6	2.2097	1.0980	2.3626	2.9514	2.9514		1.7689	1.7689
H7	2.2097	1.0980	2.9514	2.9514	2.3626	1.7689		1.7689
H8	2.2097	1.0980	2.9514	2.3626	2.9514	1.7689	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.540	C1	C2	H7	111.540
C1	C2	H8	111.540	C2	C1	H3	111.540
C2	C1	H4	111.540	C2	C1	H5	111.540
H3	C1	H4	107.326	H3	C1	H5	107.326
H4	C1	H5	107.326	H6	C2	H7	107.326
H6	C2	H8	107.326	H7	C2	H8	107.326

All results from a given calculation for C2H6 (Ethane)

using model chemistry: CISD/6-31G

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)