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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	-79.504150
Energy at 298.15K	-79.510110
HF Energy	-79.228551
Nuclear repulsion energy	42.239915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3122	2890	0.00
2	A_1g	1508	1396	0.00
3	A_1g	1052	974	0.00
4	A_1u	325	301	0.00
5	A_2u	3118	2886	53.07
6	A_2u	1479	1369	1.37
7	E_g	3180	2944	0.00
7	E_g	3180	2944	0.00
8	E_g	1575	1458	0.00
8	E_g	1575	1458	0.00
9	E_g	1280	1185	0.00
9	E_g	1280	1185	0.00
10	E_u	3202	2964	68.96
10	E_u	3202	2964	68.96
11	E_u	1580	1463	8.01
11	E_u	1580	1463	8.01
12	E_u	855	792	3.88
12	E_u	855	792	3.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.763
C2	0.000	0.000	-0.763
H3	0.000	1.019	1.159
H4	-0.882	-0.509	1.159
H5	0.882	-0.509	1.159
H6	0.000	-1.019	-1.159
H7	-0.882	0.509	-1.159
H8	0.882	0.509	-1.159

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5266	1.0927	1.0927	1.0927	2.1751	2.1751	2.1751
C2	1.5266		2.1751	2.1751	2.1751	1.0927	1.0927	1.0927
H3	1.0927	2.1751		1.7645	1.7645	3.0854	2.5311	2.5311
H4	1.0927	2.1751	1.7645		1.7645	2.5311	2.5311	3.0854
H5	1.0927	2.1751	1.7645	1.7645		2.5311	3.0854	2.5311
H6	2.1751	1.0927	3.0854	2.5311	2.5311		1.7645	1.7645
H7	2.1751	1.0927	2.5311	2.5311	3.0854	1.7645		1.7645
H8	2.1751	1.0927	2.5311	3.0854	2.5311	1.7645	1.7645

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	111.204	C1	C2	H7	111.204
C1	C2	H8	111.204	C2	C1	H3	111.204
C2	C1	H4	111.204	C2	C1	H5	111.204
H3	C1	H4	107.684	H3	C1	H5	107.684
H4	C1	H5	107.684	H6	C2	H7	107.684
H6	C2	H8	107.684	H7	C2	H8	107.684

	hartrees
Energy at 0K	-79.499339
Energy at 298.15K
HF Energy	-79.223790
Nuclear repulsion energy	42.075153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3134	2902	0.00
2	A₁'	1528	1415	0.00
3	A₁'	1049	971	0.00
4	A₁"	316i	292i	0.00
5	A₂"	3124	2892	55.90
6	A₂"	1478	1369	1.05
7	E'	3207	2969	59.64
7	E'	3207	2969	59.64
8	E'	1587	1469	9.02
8	E'	1587	1469	9.02
9	E'	940	870	3.54
9	E'	940	870	3.54
10	E"	3187	2951	0.00
10	E"	3187	2951	0.00
11	E"	1573	1456	0.00
11	E"	1573	1456	0.00
12	E"	1230	1138	0.00
12	E"	1230	1138	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.770
C2	0.000	0.000	-0.770
H3	0.000	1.015	1.173
H4	-0.879	-0.507	1.173
H5	0.879	-0.507	1.173
H6	0.000	1.015	-1.173
H7	0.879	-0.507	-1.173
H8	-0.879	-0.507	-1.173

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5400	1.0918	1.0918	1.0918	2.1923	2.1923	2.1923
C2	1.5400		2.1923	2.1923	2.1923	1.0918	1.0918	1.0918
H3	1.0918	2.1923		1.7572	1.7572	2.3467	2.9317	2.9317
H4	1.0918	2.1923	1.7572		1.7572	2.9317	2.9317	2.3467
H5	1.0918	2.1923	1.7572	1.7572		2.9317	2.3467	2.9317
H6	2.1923	1.0918	2.3467	2.9317	2.9317		1.7572	1.7572
H7	2.1923	1.0918	2.9317	2.9317	2.3467	1.7572		1.7572
H8	2.1923	1.0918	2.9317	2.3467	2.9317	1.7572	1.7572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.681	C1	C2	H7	111.681
C1	C2	H8	111.681	C2	C1	H3	111.681
C2	C1	H4	111.681	C2	C1	H5	111.681
H3	C1	H4	107.174	H3	C1	H5	107.174
H4	C1	H5	107.174	H6	C2	H7	107.174
H6	C2	H8	107.174	H7	C2	H8	107.174

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)