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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	-79.385604
Energy at 298.15K	-79.391572
HF Energy	-79.196627
Nuclear repulsion energy	41.898368

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	3065	2933	0.00	198.37	0.02	0.03
2	A_1g	1497	1432	0.00	7.91	0.73	0.85
3	A_1g	1023	979	0.00	10.40	0.28	0.43
4	A_1u	325	311	0.00	0.00	0.00	0.00
5	A_2u	3063	2931	53.90	0.00	0.00	0.00
6	A_2u	1493	1429	2.55	0.00	0.00	0.00
7	E_g	3132	2997	0.00	123.03	0.75	0.86
7	E_g	3132	2997	0.00	123.03	0.75	0.86
8	E_g	1575	1507	0.00	45.32	0.75	0.86
8	E_g	1575	1507	0.00	45.32	0.75	0.86
9	E_g	1290	1234	0.00	5.45	0.75	0.86
9	E_g	1290	1234	0.00	5.45	0.75	0.86
10	E_u	3155	3019	74.87	0.00	0.00	0.00
10	E_u	3155	3019	74.87	0.00	0.00	0.00
11	E_u	1580	1512	8.51	0.00	0.46	0.63
11	E_u	1580	1512	8.51	0.00	0.00	0.00
12	E_u	863	825	4.80	0.00	0.00	0.00
12	E_u	863	825	4.80	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.772
C2	0.000	0.000	-0.772
H3	0.000	1.025	1.168
H4	-0.888	-0.513	1.168
H5	0.888	-0.513	1.168
H6	0.000	-1.025	-1.168
H7	-0.888	0.513	-1.168
H8	0.888	0.513	-1.168

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5446	1.0987	1.0987	1.0987	2.1942	2.1942	2.1942
C2	1.5446		2.1942	2.1942	2.1942	1.0987	1.0987	1.0987
H3	1.0987	2.1942		1.7755	1.7755	3.1077	2.5505	2.5505
H4	1.0987	2.1942	1.7755		1.7755	2.5505	2.5505	3.1077
H5	1.0987	2.1942	1.7755	1.7755		2.5505	3.1077	2.5505
H6	2.1942	1.0987	3.1077	2.5505	2.5505		1.7755	1.7755
H7	2.1942	1.0987	2.5505	2.5505	3.1077	1.7755		1.7755
H8	2.1942	1.0987	2.5505	3.1077	2.5505	1.7755	1.7755

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: MP2/6-31G

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	111.094	C1	C2	H7	111.094
C1	C2	H8	111.094	C2	C1	H3	111.094
C2	C1	H4	111.094	C2	C1	H5	111.094
H3	C1	H4	107.801	H3	C1	H5	107.801
H4	C1	H5	107.801	H6	C2	H7	107.801
H6	C2	H8	107.801	H7	C2	H8	107.801

	hartrees
Energy at 0K	-79.380711
Energy at 298.15K
HF Energy	-79.192199
Nuclear repulsion energy	41.743122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3075	2942	0.00
2	A₁'	1518	1452	0.00
3	A₁'	1012	968	0.00
4	A₁"	317i	304i	0.00
5	A₂"	3067	2935	57.76
6	A₂"	1489	1425	2.35
7	E'	3159	3022	64.95
7	E'	3159	3022	64.95
8	E'	1584	1516	9.89
8	E'	1584	1516	9.89
9	E'	949	908	4.76
9	E'	949	908	4.76
10	E"	3137	3002	0.00
10	E"	3137	3002	0.00
11	E"	1570	1502	0.00
11	E"	1570	1502	0.00
12	E"	1230	1177	0.00
12	E"	1230	1177	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.779
C2	0.000	0.000	-0.779
H3	0.000	1.021	1.182
H4	-0.885	-0.511	1.182
H5	0.885	-0.511	1.182
H6	0.000	1.021	-1.182
H7	0.885	-0.511	-1.182
H8	-0.885	-0.511	-1.182

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5572	1.0981	1.0981	1.0981	2.2104	2.2104	2.2104
C2	1.5572		2.2104	2.2104	2.2104	1.0981	1.0981	1.0981
H3	1.0981	2.2104		1.7691	1.7691	2.3635	2.9522	2.9522
H4	1.0981	2.2104	1.7691		1.7691	2.9522	2.9522	2.3635
H5	1.0981	2.2104	1.7691	1.7691		2.9522	2.3635	2.9522
H6	2.2104	1.0981	2.3635	2.9522	2.9522		1.7691	1.7691
H7	2.2104	1.0981	2.9522	2.9522	2.3635	1.7691		1.7691
H8	2.2104	1.0981	2.9522	2.3635	2.9522	1.7691	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.539	C1	C2	H7	111.539
C1	C2	H8	111.539	C2	C1	H3	111.539
C2	C1	H4	111.539	C2	C1	H5	111.539
H3	C1	H4	107.326	H3	C1	H5	107.326
H4	C1	H5	107.326	H6	C2	H7	107.326
H6	C2	H8	107.326	H7	C2	H8	107.326

All results from a given calculation for C2H6 (Ethane)

using model chemistry: MP2/6-31G

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)