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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	-79.556192
Energy at 298.15K	-79.562155
HF Energy	-79.238725
Nuclear repulsion energy	42.374586

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	3127	2936	0.00	239.21	0.01	0.02
2	A_1g	1479	1389	0.00	2.05	0.35	0.52
3	A_1g	1045	982	0.00	13.67	0.28	0.43
4	A_1u	333	313	0.00	0.00	0.00	0.00
5	A_2u	3125	2935	57.06	0.00	0.01	0.02
6	A_2u	1451	1363	1.51	0.00	0.00	0.00
7	E_g	3208	3013	0.00	125.01	0.75	0.86
7	E_g	3208	3013	0.00	125.01	0.75	0.86
8	E_g	1550	1456	0.00	20.42	0.75	0.86
8	E_g	1550	1456	0.00	20.42	0.75	0.86
9	E_g	1261	1184	0.00	1.13	0.75	0.86
9	E_g	1261	1184	0.00	1.13	0.75	0.86
10	E_u	3228	3032	59.29	0.00	0.00	0.00
10	E_u	3228	3032	59.29	0.00	0.00	0.00
11	E_u	1552	1458	10.10	0.00	0.00	0.00
11	E_u	1552	1458	10.10	0.00	0.00	0.00
12	E_u	843	792	2.70	0.00	0.00	0.00
12	E_u	843	792	2.70	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.762
C2	0.000	0.000	-0.762
H3	0.000	1.015	1.155
H4	-0.879	-0.508	1.155
H5	0.879	-0.508	1.155
H6	0.000	-1.015	-1.155
H7	-0.879	0.508	-1.155
H8	0.879	0.508	-1.155

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5231	1.0885	1.0885	1.0885	2.1686	2.1686	2.1686
C2	1.5231		2.1686	2.1686	2.1686	1.0885	1.0885	1.0885
H3	1.0885	2.1686		1.7580	1.7580	3.0749	2.5228	2.5228
H4	1.0885	2.1686	1.7580		1.7580	2.5228	2.5228	3.0749
H5	1.0885	2.1686	1.7580	1.7580		2.5228	3.0749	2.5228
H6	2.1686	1.0885	3.0749	2.5228	2.5228		1.7580	1.7580
H7	2.1686	1.0885	2.5228	2.5228	3.0749	1.7580		1.7580
H8	2.1686	1.0885	2.5228	3.0749	2.5228	1.7580	1.7580

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: MP2=FULL/6-31+G**

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	111.179	C1	C2	H7	111.179
C1	C2	H8	111.179	C2	C1	H3	111.179
C2	C1	H4	111.179	C2	C1	H5	111.179
H3	C1	H4	107.711	H3	C1	H5	107.711
H4	C1	H5	107.711	H6	C2	H7	107.711
H6	C2	H8	107.711	H7	C2	H8	107.711

	hartrees
Energy at 0K	-79.551161
Energy at 298.15K
HF Energy	-79.234002
Nuclear repulsion energy	42.207721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3139	2948	0.00
2	A₁'	1497	1406	0.00
3	A₁'	1041	977	0.00
4	A₁"	325i	305i	0.00
5	A₂"	3132	2941	62.13
6	A₂"	1447	1359	1.25
7	E'	3234	3037	50.57
7	E'	3234	3037	50.57
8	E'	1556	1461	11.98
8	E'	1556	1461	11.98
9	E'	925	869	2.16
9	E'	925	869	2.16
10	E"	3215	3019	0.00
10	E"	3215	3019	0.00
11	E"	1539	1446	0.00
11	E"	1539	1446	0.00
12	E"	1202	1129	0.00
12	E"	1202	1129	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.768
C2	0.000	0.000	-0.768
H3	0.000	1.011	1.170
H4	-0.875	-0.505	1.170
H5	0.875	-0.505	1.170
H6	0.000	1.011	-1.170
H7	0.875	-0.505	-1.170
H8	-0.875	-0.505	-1.170

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5365	1.0877	1.0877	1.0877	2.1857	2.1857	2.1857
C2	1.5365		2.1857	2.1857	2.1857	1.0877	1.0877	1.0877
H3	1.0877	2.1857		1.7509	1.7509	2.3393	2.9220	2.9220
H4	1.0877	2.1857	1.7509		1.7509	2.9220	2.9220	2.3393
H5	1.0877	2.1857	1.7509	1.7509		2.9220	2.3393	2.9220
H6	2.1857	1.0877	2.3393	2.9220	2.9220		1.7509	1.7509
H7	2.1857	1.0877	2.9220	2.9220	2.3393	1.7509		1.7509
H8	2.1857	1.0877	2.9220	2.3393	2.9220	1.7509	1.7509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.657	C1	C2	H7	111.657
C1	C2	H8	111.657	C2	C1	H3	111.657
C2	C1	H4	111.657	C2	C1	H5	111.657
H3	C1	H4	107.200	H3	C1	H5	107.200
H4	C1	H5	107.200	H6	C2	H7	107.200
H6	C2	H8	107.200	H7	C2	H8	107.200

All results from a given calculation for C2H6 (Ethane)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)