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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	-79.596584
Energy at 298.15K	-79.602486
HF Energy	-79.236431
Nuclear repulsion energy	41.821281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_1g	3061	2990
2	A_1g	1477	1443
3	A_1g	1035	1011
4	A_1u	324	316
5	A_2u	3060	2990
6	A_2u	1449	1416
7	E_g	3127	3055
7	E_g	3127	3055
8	E_g	1548	1513
8	E_g	1548	1512
9	E_g	1257	1228
9	E_g	1257	1228
10	E_u	3148	3075
10	E_u	3148	3075
11	E_u	1554	1518
11	E_u	1553	1517
12	E_u	839	820
12	E_u	839	820

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.770
C2	0.000	0.000	-0.770
H3	0.000	1.031	1.168
H4	-0.893	-0.515	1.168
H5	0.893	-0.515	1.168
H6	0.000	-1.031	-1.168
H7	-0.893	0.515	-1.168
H8	0.893	0.515	-1.168

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5400	1.1050	1.1050	1.1050	2.1954	2.1954	2.1954
C2	1.5400		2.1954	2.1954	2.1954	1.1050	1.1050	1.1050
H3	1.1050	2.1954		1.7851	1.7851	3.1161	2.5541	2.5541
H4	1.1050	2.1954	1.7851		1.7851	2.5541	2.5541	3.1161
H5	1.1050	2.1954	1.7851	1.7851		2.5541	3.1161	2.5541
H6	2.1954	1.1050	3.1161	2.5541	2.5541		1.7851	1.7851
H7	2.1954	1.1050	2.5541	2.5541	3.1161	1.7851		1.7851
H8	2.1954	1.1050	2.5541	3.1161	2.5541	1.7851	1.7851

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: MP4/aug-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	111.138	C1	C2	H7	111.138
C1	C2	H8	111.138	C2	C1	H3	111.138
C2	C1	H4	111.138	C2	C1	H5	111.138
H3	C1	H4	107.754	H3	C1	H5	107.754
H4	C1	H5	107.754	H6	C2	H7	107.754
H6	C2	H8	107.754	H7	C2	H8	107.754

	hartrees
Energy at 0K	-79.591934
Energy at 298.15K
HF Energy	-79.231278
Nuclear repulsion energy	41.652916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3073	3002
2	A₁'	1496	1462
3	A₁'	1030	1006
4	A₁"	318i	310i
5	A₂"	3067	2996
6	A₂"	1448	1415
7	E'	3153	3081
7	E'	3153	3080
8	E'	1559	1523
8	E'	1558	1522
9	E'	924	903
9	E'	924	903
10	E"	3134	3062
10	E"	3134	3062
11	E"	1545	1510
11	E"	1545	1509
12	E"	1203	1175
12	E"	1203	1175

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.777
C2	0.000	0.000	-0.777
H3	0.000	1.026	1.185
H4	-0.889	-0.513	1.185
H5	0.889	-0.513	1.185
H6	0.000	1.026	-1.185
H7	0.889	-0.513	-1.185
H8	-0.889	-0.513	-1.185

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5536	1.1041	1.1041	1.1041	2.2137	2.2137	2.2137
C2	1.5536		2.2137	2.2137	2.2137	1.1041	1.1041	1.1041
H3	1.1041	2.2137		1.7770	1.7770	2.3696	2.9619	2.9619
H4	1.1041	2.2137	1.7770		1.7770	2.9619	2.9619	2.3696
H5	1.1041	2.2137	1.7770	1.7770		2.9619	2.3696	2.9619
H6	2.2137	1.1041	2.3696	2.9619	2.9619		1.7770	1.7770
H7	2.2137	1.1041	2.9619	2.9619	2.3696	1.7770		1.7770
H8	2.2137	1.1041	2.9619	2.3696	2.9619	1.7770	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.686	C1	C2	H7	111.686
C1	C2	H8	111.686	C2	C1	H3	111.686
C2	C1	H4	111.686	C2	C1	H5	111.686
H3	C1	H4	107.168	H3	C1	H5	107.168
H4	C1	H5	107.168	H6	C2	H7	107.168
H6	C2	H8	107.168	H7	C2	H8	107.168

All results from a given calculation for C2H6 (Ethane)

using model chemistry: MP4/aug-cc-pVDZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)