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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	-79.586777
Energy at 298.15K	-79.592704
HF Energy	-79.234309
Nuclear repulsion energy	41.890108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_1g	3061	2954
2	A_1g	1429	1379
3	A_1g	1030	994
4	A_1u	327	315
5	A_2u	3056	2949
6	A_2u	1397	1348
7	E_g	3133	3024
7	E_g	3133	3024
8	E_g	1498	1445
8	E_g	1497	1445
9	E_g	1220	1177
9	E_g	1220	1177
10	E_u	3154	3044
10	E_u	3154	3044
11	E_u	1500	1448
11	E_u	1500	1447
12	E_u	818	790
12	E_u	818	790

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.767
C2	0.000	0.000	-0.767
H3	0.000	1.030	1.167
H4	-0.892	-0.515	1.167
H5	0.892	-0.515	1.167
H6	0.000	-1.030	-1.167
H7	-0.892	0.515	-1.167
H8	0.892	0.515	-1.167

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5338	1.1050	1.1050	1.1050	2.1912	2.1912	2.1912
C2	1.5338		2.1912	2.1912	2.1912	1.1050	1.1050	1.1050
H3	1.1050	2.1912		1.7840	1.7840	3.1133	2.5515	2.5515
H4	1.1050	2.1912	1.7840		1.7840	2.5515	2.5515	3.1133
H5	1.1050	2.1912	1.7840	1.7840		2.5515	3.1133	2.5515
H6	2.1912	1.1050	3.1133	2.5515	2.5515		1.7840	1.7840
H7	2.1912	1.1050	2.5515	2.5515	3.1133	1.7840		1.7840
H8	2.1912	1.1050	2.5515	3.1133	2.5515	1.7840	1.7840

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: MP4=FULL/cc-pVDZ

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	111.236	C1	C2	H7	111.236
C1	C2	H8	111.236	C2	C1	H3	111.236
C2	C1	H4	111.236	C2	C1	H5	111.236
H3	C1	H4	107.651	H3	C1	H5	107.651
H4	C1	H5	107.651	H6	C2	H7	107.651
H6	C2	H8	107.651	H7	C2	H8	107.651

	hartrees
Energy at 0K	-79.581741
Energy at 298.15K
HF Energy	-79.229050
Nuclear repulsion energy	41.709863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3071	2964
2	A₁'	1441	1390
3	A₁'	1024	988
4	A₁"	322i	310i
5	A₂"	3061	2954
6	A₂"	1393	1344
7	E'	3158	3047
7	E'	3158	3047
8	E'	1502	1450
8	E'	1502	1449
9	E'	891	860
9	E'	891	860
10	E"	3138	3028
10	E"	3138	3028
11	E"	1494	1442
11	E"	1493	1441
12	E"	1166	1126
12	E"	1166	1126

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.774
C2	0.000	0.000	-0.774
H3	0.000	1.026	1.183
H4	-0.888	-0.513	1.183
H5	0.888	-0.513	1.183
H6	0.000	1.026	-1.183
H7	0.888	-0.513	-1.183
H8	-0.888	-0.513	-1.183

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5481	1.1042	1.1042	1.1042	2.2095	2.2095	2.2095
C2	1.5481		2.2095	2.2095	2.2095	1.1042	1.1042	1.1042
H3	1.1042	2.2095		1.7766	1.7766	2.3658	2.9586	2.9586
H4	1.1042	2.2095	1.7766		1.7766	2.9586	2.9586	2.3658
H5	1.1042	2.2095	1.7766	1.7766		2.9586	2.3658	2.9586
H6	2.2095	1.1042	2.3658	2.9586	2.9586		1.7766	1.7766
H7	2.2095	1.1042	2.9586	2.9586	2.3658	1.7766		1.7766
H8	2.2095	1.1042	2.9586	2.3658	2.9586	1.7766	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.731	C1	C2	H7	111.731
C1	C2	H8	111.731	C2	C1	H3	111.731
C2	C1	H4	111.731	C2	C1	H5	111.731
H3	C1	H4	107.120	H3	C1	H5	107.120
H4	C1	H5	107.120	H6	C2	H7	107.120
H6	C2	H8	107.120	H7	C2	H8	107.120

All results from a given calculation for C2H6 (Ethane)

using model chemistry: MP4=FULL/cc-pVDZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)