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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	-79.542078
Energy at 298.15K	-79.548015
HF Energy	-79.228211
Nuclear repulsion energy	42.105698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_1g	3062	2945
2	A_1g	1477	1420
3	A_1g	1035	995
4	A_1u	323	311
5	A_2u	3062	2944
6	A_2u	1450	1395
7	E_g	3129	3009
7	E_g	3129	3009
8	E_g	1549	1490
8	E_g	1548	1489
9	E_g	1258	1209
9	E_g	1258	1209
10	E_u	3150	3029
10	E_u	3150	3029
11	E_u	1554	1494
11	E_u	1553	1494
12	E_u	840	808
12	E_u	840	807

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.765
C2	0.000	0.000	-0.765
H3	0.000	1.023	1.161
H4	-0.886	-0.511	1.161
H5	0.886	-0.511	1.161
H6	0.000	-1.023	-1.161
H7	-0.886	0.511	-1.161
H8	0.886	0.511	-1.161

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5295	1.0972	1.0972	1.0972	2.1810	2.1810	2.1810
C2	1.5295		2.1810	2.1810	2.1810	1.0972	1.0972	1.0972
H3	1.0972	2.1810		1.7719	1.7719	3.0955	2.5382	2.5382
H4	1.0972	2.1810	1.7719		1.7719	2.5382	2.5382	3.0955
H5	1.0972	2.1810	1.7719	1.7719		2.5382	3.0955	2.5382
H6	2.1810	1.0972	3.0955	2.5382	2.5382		1.7719	1.7719
H7	2.1810	1.0972	2.5382	2.5382	3.0955	1.7719		1.7719
H8	2.1810	1.0972	2.5382	3.0955	2.5382	1.7719	1.7719

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: MP4=FULL/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	111.195	C1	C2	H7	111.195
C1	C2	H8	111.195	C2	C1	H3	111.195
C2	C1	H4	111.195	C2	C1	H5	111.195
H3	C1	H4	107.694	H3	C1	H5	107.694
H4	C1	H5	107.694	H6	C2	H7	107.694
H6	C2	H8	107.694	H7	C2	H8	107.694

	hartrees
Energy at 0K	-79.537213
Energy at 298.15K
HF Energy	-79.223443
Nuclear repulsion energy	41.954585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3074	2956
2	A₁'	1498	1441
3	A₁'	1034	994
4	A₁"	318i	306i
5	A₂"	3067	2950
6	A₂"	1450	1395
7	E'	3154	3033
7	E'	3154	3033
8	E'	1560	1500
8	E'	1559	1499
9	E'	926	890
9	E'	925	890
10	E"	3135	3015
10	E"	3135	3015
11	E"	1547	1487
11	E"	1546	1487
12	E"	1204	1158
12	E"	1204	1158

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.771
C2	0.000	0.000	-0.771
H3	0.000	1.019	1.176
H4	-0.882	-0.509	1.176
H5	0.882	-0.509	1.176
H6	0.000	1.019	-1.176
H7	0.882	-0.509	-1.176
H8	-0.882	-0.509	-1.176

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5420	1.0963	1.0963	1.0963	2.1978	2.1978	2.1978
C2	1.5420		2.1978	2.1978	2.1978	1.0963	1.0963	1.0963
H3	1.0963	2.1978		1.7643	1.7643	2.3528	2.9409	2.9409
H4	1.0963	2.1978	1.7643		1.7643	2.9409	2.9409	2.3528
H5	1.0963	2.1978	1.7643	1.7643		2.9409	2.3528	2.9409
H6	2.1978	1.0963	2.3528	2.9409	2.9409		1.7643	1.7643
H7	2.1978	1.0963	2.9409	2.9409	2.3528	1.7643		1.7643
H8	2.1978	1.0963	2.9409	2.3528	2.9409	1.7643	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.702	C1	C2	H7	111.702
C1	C2	H8	111.702	C2	C1	H3	111.702
C2	C1	H4	111.702	C2	C1	H5	111.702
H3	C1	H4	107.151	H3	C1	H5	107.151
H4	C1	H5	107.151	H6	C2	H7	107.151
H6	C2	H8	107.151	H7	C2	H8	107.151

All results from a given calculation for C2H6 (Ethane)

using model chemistry: MP4=FULL/6-31G*

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)