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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	-79.583902
Energy at 298.15K	-79.589836
HF Energy	-79.241645
Nuclear repulsion energy	42.283735

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	3112	2940	0.00	186.98	0.01	0.02
2	A_1g	1448	1368	0.00	3.96	0.75	0.86
3	A_1g	1035	978	0.00	9.68	0.25	0.41
4	A_1u	320	303	0.00	0.00	0.00	0.00
5	A_2u	3115	2942	37.50	0.00	0.01	0.02
6	A_2u	1427	1348	1.09	0.00	0.00	0.00
7	E_g	3193	3016	0.00	109.56	0.75	0.86
7	E_g	3193	3016	0.00	109.56	0.75	0.86
8	E_g	1538	1453	0.00	28.75	0.75	0.86
8	E_g	1538	1453	0.00	28.75	0.75	0.86
9	E_g	1239	1170	0.00	2.01	0.75	0.86
9	E_g	1239	1170	0.00	2.01	0.75	0.86
10	E_u	3214	3036	37.85	0.00	0.00	0.00
10	E_u	3214	3036	37.85	0.00	0.00	0.00
11	E_u	1540	1455	7.42	0.00	0.00	0.00
11	E_u	1540	1455	7.42	0.00	0.00	0.00
12	E_u	832	785	4.63	0.00	0.00	0.00
12	E_u	832	785	4.63	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.763
C2	0.000	0.000	-0.763
H3	0.000	1.017	1.158
H4	-0.880	-0.508	1.158
H5	0.880	-0.508	1.158
H6	0.000	-1.017	-1.158
H7	-0.880	0.508	-1.158
H8	0.880	0.508	-1.158

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5264	1.0907	1.0907	1.0907	2.1738	2.1738	2.1738
C2	1.5264		2.1738	2.1738	2.1738	1.0907	1.0907	1.0907
H3	1.0907	2.1738		1.7609	1.7609	3.0822	2.5297	2.5297
H4	1.0907	2.1738	1.7609		1.7609	2.5297	2.5297	3.0822
H5	1.0907	2.1738	1.7609	1.7609		2.5297	3.0822	2.5297
H6	2.1738	1.0907	3.0822	2.5297	2.5297		1.7609	1.7609
H7	2.1738	1.0907	2.5297	2.5297	3.0822	1.7609		1.7609
H8	2.1738	1.0907	2.5297	3.0822	2.5297	1.7609	1.7609

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: MP2/6-31G(2df,p)

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	111.234	C1	C2	H7	111.234
C1	C2	H8	111.234	C2	C1	H3	111.234
C2	C1	H4	111.234	C2	C1	H5	111.234
H3	C1	H4	107.652	H3	C1	H5	107.652
H4	C1	H5	107.652	H6	C2	H7	107.652
H6	C2	H8	107.652	H7	C2	H8	107.652

	hartrees
Energy at 0K	-79.579243
Energy at 298.15K
HF Energy	-79.236734
Nuclear repulsion energy	42.115953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3127	2953	0.00
2	A₁'	1467	1385	0.00
3	A₁'	1033	976	0.00
4	A₁"	311i	294i	0.00
5	A₂"	3122	2949	38.53
6	A₂"	1426	1347	0.67
7	E'	3220	3041	31.39
7	E'	3220	3041	31.39
8	E'	1545	1459	8.75
8	E'	1545	1459	8.75
9	E'	911	860	3.78
9	E'	911	860	3.78
10	E"	3202	3024	0.00
10	E"	3202	3024	0.00
11	E"	1537	1452	0.00
11	E"	1537	1452	0.00
12	E"	1190	1124	0.00
12	E"	1190	1124	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.770
C2	0.000	0.000	-0.770
H3	0.000	1.012	1.173
H4	-0.877	-0.506	1.173
H5	0.877	-0.506	1.173
H6	0.000	1.012	-1.173
H7	0.877	-0.506	-1.173
H8	-0.877	-0.506	-1.173

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5404	1.0896	1.0896	1.0896	2.1911	2.1911	2.1911
C2	1.5404		2.1911	2.1911	2.1911	1.0896	1.0896	1.0896
H3	1.0896	2.1911		1.7536	1.7536	2.3459	2.9289	2.9289
H4	1.0896	2.1911	1.7536		1.7536	2.9289	2.9289	2.3459
H5	1.0896	2.1911	1.7536	1.7536		2.9289	2.3459	2.9289
H6	2.1911	1.0896	2.3459	2.9289	2.9289		1.7536	1.7536
H7	2.1911	1.0896	2.9289	2.9289	2.3459	1.7536		1.7536
H8	2.1911	1.0896	2.9289	2.3459	2.9289	1.7536	1.7536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.691	C1	C2	H7	111.691
C1	C2	H8	111.691	C2	C1	H3	111.691
C2	C1	H4	111.691	C2	C1	H5	111.691
H3	C1	H4	107.163	H3	C1	H5	107.163
H4	C1	H5	107.163	H6	C2	H7	107.163
H6	C2	H8	107.163	H7	C2	H8	107.163

All results from a given calculation for C2H6 (Ethane)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)