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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	-79.680126
Energy at 298.15K	-79.686036
HF Energy	-79.260157
Nuclear repulsion energy	42.196122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_1g	3032	2931
2	A_1g	1428	1381
3	A_1g	1010	977
4	A_1u	307	297
5	A_2u	3031	2930
6	A_2u	1412	1365
7	E_g	3089	2987
7	E_g	3089	2987
8	E_g	1514	1464
8	E_g	1514	1463
9	E_g	1226	1185
9	E_g	1226	1185
10	E_u	3113	3009
10	E_u	3113	3009
11	E_u	1515	1465
11	E_u	1515	1465
12	E_u	823	795
12	E_u	822	795

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.765
C2	0.000	0.000	-0.765
H3	0.000	1.019	1.160
H4	-0.883	-0.510	1.160
H5	0.883	-0.510	1.160
H6	0.000	-1.019	-1.160
H7	-0.883	0.510	-1.160
H8	0.883	0.510	-1.160

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5303	1.0928	1.0928	1.0928	2.1781	2.1781	2.1781
C2	1.5303		2.1781	2.1781	2.1781	1.0928	1.0928	1.0928
H3	1.0928	2.1781		1.7650	1.7650	3.0879	2.5337	2.5337
H4	1.0928	2.1781	1.7650		1.7650	2.5337	2.5337	3.0879
H5	1.0928	2.1781	1.7650	1.7650		2.5337	3.0879	2.5337
H6	2.1781	1.0928	3.0879	2.5337	2.5337		1.7650	1.7650
H7	2.1781	1.0928	2.5337	2.5337	3.0879	1.7650		1.7650
H8	2.1781	1.0928	2.5337	3.0879	2.5337	1.7650	1.7650

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: QCISD(T)/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	111.176	C1	C2	H7	111.176
C1	C2	H8	111.176	C2	C1	H3	111.176
C2	C1	H4	111.176	C2	C1	H5	111.176
H3	C1	H4	107.714	H3	C1	H5	107.714
H4	C1	H5	107.714	H6	C2	H7	107.714
H6	C2	H8	107.714	H7	C2	H8	107.714

	hartrees
Energy at 0K	-79.675704
Energy at 298.15K
HF Energy	-79.255309
Nuclear repulsion energy	42.031183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3045	2944
2	A₁'	1443	1395
3	A₁'	1007	973
4	A₁"	310i	300i
5	A₂"	3037	2936
6	A₂"	1405	1358
7	E'	3119	3015
7	E'	3119	3015
8	E'	1521	1471
8	E'	1521	1471
9	E'	897	867
9	E'	897	867
10	E"	3097	2994
10	E"	3097	2994
11	E"	1511	1461
11	E"	1510	1460
12	E"	1175	1136
12	E"	1175	1136

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.772
C2	0.000	0.000	-0.772
H3	0.000	1.015	1.174
H4	-0.879	-0.508	1.174
H5	0.879	-0.508	1.174
H6	0.000	1.015	-1.174
H7	0.879	-0.508	-1.174
H8	-0.879	-0.508	-1.174

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5442	1.0918	1.0918	1.0918	2.1950	2.1950	2.1950
C2	1.5442		2.1950	2.1950	2.1950	1.0918	1.0918	1.0918
H3	1.0918	2.1950		1.7582	1.7582	2.3481	2.9334	2.9334
H4	1.0918	2.1950	1.7582		1.7582	2.9334	2.9334	2.3481
H5	1.0918	2.1950	1.7582	1.7582		2.9334	2.3481	2.9334
H6	2.1950	1.0918	2.3481	2.9334	2.9334		1.7582	1.7582
H7	2.1950	1.0918	2.9334	2.9334	2.3481	1.7582		1.7582
H8	2.1950	1.0918	2.9334	2.3481	2.9334	1.7582	1.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.601	C1	C2	H7	111.601
C1	C2	H8	111.601	C2	C1	H3	111.601
C2	C1	H4	111.601	C2	C1	H5	111.601
H3	C1	H4	107.260	H3	C1	H5	107.260
H4	C1	H5	107.260	H6	C2	H7	107.260
H6	C2	H8	107.260	H7	C2	H8	107.260

All results from a given calculation for C2H6 (Ethane)

using model chemistry: QCISD(T)/aug-cc-pVTZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)