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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	-79.542894
Energy at 298.15K	-79.548838
HF Energy	-79.234634
Nuclear repulsion energy	42.022302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_1g	3095	2942	0.00	242.75	0.01	0.02
2	A_1g	1433	1362	0.00	2.58	0.72	0.84
3	A_1g	1044	993	0.00	10.75	0.27	0.42
4	A_1u	334	318	0.00	0.00	0.00	0.00
5	A_2u	3092	2939	51.42	0.00	0.00	0.00
6	A_2u	1400	1331	0.14	0.00	0.00	0.00
7	E_g	3179	3021	0.00	140.00	0.75	0.86
7	E_g	3179	3021	0.00	140.00	0.75	0.86
8	E_g	1506	1432	0.00	28.23	0.75	0.86
8	E_g	1506	1432	0.00	28.23	0.75	0.86
9	E_g	1225	1164	0.00	0.95	0.75	0.86
9	E_g	1225	1164	0.00	0.95	0.75	0.86
10	E_u	3199	3041	50.91	0.00	0.00	0.00
10	E_u	3199	3041	50.91	0.00	0.00	0.00
11	E_u	1507	1432	7.74	0.00	0.00	0.00
11	E_u	1507	1432	7.74	0.00	0.00	0.00
12	E_u	825	784	3.64	0.00	0.00	0.00
12	E_u	825	784	3.64	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.764
C2	0.000	0.000	-0.764
H3	0.000	1.027	1.164
H4	-0.889	-0.513	1.164
H5	0.889	-0.513	1.164
H6	0.000	-1.027	-1.164
H7	-0.889	0.513	-1.164
H8	0.889	0.513	-1.164

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5286	1.1016	1.1016	1.1016	2.1845	2.1845	2.1845
C2	1.5286		2.1845	2.1845	2.1845	1.1016	1.1016	1.1016
H3	1.1016	2.1845		1.7780	1.7780	3.1039	2.5442	2.5442
H4	1.1016	2.1845	1.7780		1.7780	2.5442	2.5442	3.1039
H5	1.1016	2.1845	1.7780	1.7780		2.5442	3.1039	2.5442
H6	2.1845	1.1016	3.1039	2.5442	2.5442		1.7780	1.7780
H7	2.1845	1.1016	2.5442	2.5442	3.1039	1.7780		1.7780
H8	2.1845	1.1016	2.5442	3.1039	2.5442	1.7780	1.7780

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: MP2=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	111.271	C1	C2	H7	111.271
C1	C2	H8	111.271	C2	C1	H3	111.271
C2	C1	H4	111.271	C2	C1	H5	111.271
H3	C1	H4	107.613	H3	C1	H5	107.613
H4	C1	H5	107.613	H6	C2	H7	107.613
H6	C2	H8	107.613	H7	C2	H8	107.613

	hartrees
Energy at 0K	-79.537711
Energy at 298.15K
HF Energy	-79.229384
Nuclear repulsion energy	41.856657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3107	2952	0.00
2	A₁'	1445	1374	0.00
3	A₁'	1042	990	0.00
4	A₁"	326i	310i	0.00
5	A₂"	3098	2944	53.53
6	A₂"	1397	1328	0.06
7	E'	3203	3044	41.24
7	E'	3203	3044	41.24
8	E'	1510	1435	9.73
8	E'	1510	1435	9.73
9	E'	899	854	3.04
9	E'	899	854	3.04
10	E"	3184	3026	0.00
10	E"	3184	3026	0.00
11	E"	1503	1428	0.00
11	E"	1503	1428	0.00
12	E"	1171	1113	0.00
12	E"	1171	1113	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.771
C2	0.000	0.000	-0.771
H3	0.000	1.022	1.180
H4	-0.885	-0.511	1.180
H5	0.885	-0.511	1.180
H6	0.000	1.022	-1.180
H7	0.885	-0.511	-1.180
H8	-0.885	-0.511	-1.180

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5419	1.1007	1.1007	1.1007	2.2022	2.2022	2.2022
C2	1.5419		2.2022	2.2022	2.2022	1.1007	1.1007	1.1007
H3	1.1007	2.2022		1.7701	1.7701	2.3595	2.9496	2.9496
H4	1.1007	2.2022	1.7701		1.7701	2.9496	2.9496	2.3595
H5	1.1007	2.2022	1.7701	1.7701		2.9496	2.3595	2.9496
H6	2.2022	1.1007	2.3595	2.9496	2.9496		1.7701	1.7701
H7	2.2022	1.1007	2.9496	2.9496	2.3595	1.7701		1.7701
H8	2.2022	1.1007	2.9496	2.3595	2.9496	1.7701	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.801	C1	C2	H7	111.801
C1	C2	H8	111.801	C2	C1	H3	111.801
C2	C1	H4	111.801	C2	C1	H5	111.801
H3	C1	H4	107.044	H3	C1	H5	107.044
H4	C1	H5	107.044	H6	C2	H7	107.044
H6	C2	H8	107.044	H7	C2	H8	107.044

All results from a given calculation for C2H6 (Ethane)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)