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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	-79.719001
Energy at 298.15K	-79.724910
HF Energy	-79.260326
Nuclear repulsion energy	42.321637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_1g	3047	2936
2	A_1g	1438	1386
3	A_1g	1018	981
4	A_1u	300	289
5	A_2u	3046	2935
6	A_2u	1416	1364
7	E_g	3089	2977
7	E_g	3089	2977
8	E_g	1524	1469
8	E_g	1524	1468
9	E_g	1235	1190
9	E_g	1234	1190
10	E_u	3111	2998
10	E_u	3111	2998
11	E_u	1522	1467
11	E_u	1522	1467
12	E_u	826	796
12	E_u	825	795

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.762
C2	0.000	0.000	-0.762
H3	0.000	1.017	1.156
H4	-0.881	-0.508	1.156
H5	0.881	-0.508	1.156
H6	0.000	-1.017	-1.156
H7	-0.881	0.508	-1.156
H8	0.881	0.508	-1.156

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5240	1.0904	1.0904	1.0904	2.1706	2.1706	2.1706
C2	1.5240		2.1706	2.1706	2.1706	1.0904	1.0904	1.0904
H3	1.0904	2.1706		1.7612	1.7612	3.0787	2.5251	2.5251
H4	1.0904	2.1706	1.7612		1.7612	2.5251	2.5251	3.0787
H5	1.0904	2.1706	1.7612	1.7612		2.5251	3.0787	2.5251
H6	2.1706	1.0904	3.0787	2.5251	2.5251		1.7612	1.7612
H7	2.1706	1.0904	2.5251	2.5251	3.0787	1.7612		1.7612
H8	2.1706	1.0904	2.5251	3.0787	2.5251	1.7612	1.7612

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: CCSD(T)=FULL/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	111.164	C1	C2	H7	111.164
C1	C2	H8	111.164	C2	C1	H3	111.164
C2	C1	H4	111.164	C2	C1	H5	111.164
H3	C1	H4	107.727	H3	C1	H5	107.727
H4	C1	H5	107.727	H6	C2	H7	107.727
H6	C2	H8	107.727	H7	C2	H8	107.727

	hartrees
Energy at 0K	-79.714816
Energy at 298.15K
HF Energy	-79.255472
Nuclear repulsion energy	42.143863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3061	2950
2	A₁'	1458	1405
3	A₁'	1016	979
4	A₁"	306i	294i
5	A₂"	3053	2942
6	A₂"	1416	1365
7	E'	3120	3007
7	E'	3120	3006
8	E'	1536	1480
8	E'	1535	1479
9	E'	914	881
9	E'	914	881
10	E"	3098	2985
10	E"	3098	2985
11	E"	1526	1471
11	E"	1526	1470
12	E"	1194	1150
12	E"	1194	1150

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.770
C2	0.000	0.000	-0.770
H3	0.000	1.013	1.169
H4	-0.878	-0.507	1.169
H5	0.878	-0.507	1.169
H6	0.000	1.013	-1.169
H7	0.878	-0.507	-1.169
H8	-0.878	-0.507	-1.169

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5392	1.0894	1.0894	1.0894	2.1878	2.1878	2.1878
C2	1.5392		2.1878	2.1878	2.1878	1.0894	1.0894	1.0894
H3	1.0894	2.1878		1.7552	1.7552	2.3387	2.9241	2.9241
H4	1.0894	2.1878	1.7552		1.7552	2.9241	2.9241	2.3387
H5	1.0894	2.1878	1.7552	1.7552		2.9241	2.3387	2.9241
H6	2.1878	1.0894	2.3387	2.9241	2.9241		1.7552	1.7552
H7	2.1878	1.0894	2.9241	2.9241	2.3387	1.7552		1.7552
H8	2.1878	1.0894	2.9241	2.3387	2.9241	1.7552	1.7552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.530	C1	C2	H7	111.530
C1	C2	H8	111.530	C2	C1	H3	111.530
C2	C1	H4	111.530	C2	C1	H5	111.530
H3	C1	H4	107.336	H3	C1	H5	107.336
H4	C1	H5	107.336	H6	C2	H7	107.336
H6	C2	H8	107.336	H7	C2	H8	107.336

All results from a given calculation for C2H6 (Ethane)

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)