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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	-79.629748
Energy at 298.15K	-79.625294
HF Energy	-79.228113
Nuclear repulsion energy	42.300304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3190	3190	0.00
2	A_1g	1567	1567	0.00
3	A_1g	1057	1057	0.00
4	A_1u	327	327	0.00
5	A_2u	3183	3183	71.83
6	A_2u	1532	1532	0.23
7	E_g	3239	3239	0.00
7	E_g	3239	3239	0.00
8	E_g	1635	1635	0.00
8	E_g	1635	1635	0.00
9	E_g	1327	1327	0.00
9	E_g	1327	1327	0.00
10	E_u	3264	3264	98.40
10	E_u	3264	3264	98.40
11	E_u	1641	1641	5.77
11	E_u	1641	1641	5.77
12	E_u	881	881	2.66
12	E_u	881	881	2.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.765
C2	0.000	0.000	-0.765
H3	0.000	1.014	1.159
H4	-0.878	-0.507	1.159
H5	0.878	-0.507	1.159
H6	0.000	-1.014	-1.159
H7	-0.878	0.507	-1.159
H8	0.878	0.507	-1.159

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5293	1.0883	1.0883	1.0883	2.1745	2.1745	2.1745
C2	1.5293		2.1745	2.1745	2.1745	1.0883	1.0883	1.0883
H3	1.0883	2.1745		1.7570	1.7570	3.0801	2.5298	2.5298
H4	1.0883	2.1745	1.7570		1.7570	2.5298	2.5298	3.0801
H5	1.0883	2.1745	1.7570	1.7570		2.5298	3.0801	2.5298
H6	2.1745	1.0883	3.0801	2.5298	2.5298		1.7570	1.7570
H7	2.1745	1.0883	2.5298	2.5298	3.0801	1.7570		1.7570
H8	2.1745	1.0883	2.5298	3.0801	2.5298	1.7570	1.7570

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: CBS-Q

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	111.232	C1	C2	H7	111.232
C1	C2	H8	111.232	C2	C1	H3	111.232
C2	C1	H4	111.232	C2	C1	H5	111.232
H3	C1	H4	107.654	H3	C1	H5	107.654
H4	C1	H5	107.654	H6	C2	H7	107.654
H6	C2	H8	107.654	H7	C2	H8	107.654

	hartrees
Energy at 0K	-79.630087
Energy at 298.15K	-79.626086
HF Energy	-79.223307
Nuclear repulsion energy	42.134127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3203	3203	0.00
2	A₁'	1586	1586	0.00
3	A₁'	1056	1056	0.00
4	A₁"	316i	316i	0.00
5	A₂"	3189	3189	75.10
6	A₂"	1532	1532	0.05
7	E'	3271	3271	85.72
7	E'	3271	3271	85.72
8	E'	1647	1647	6.80
8	E'	1647	1647	6.80
9	E'	962	962	2.26
9	E'	962	962	2.26
10	E"	3246	3246	0.00
10	E"	3246	3246	0.00
11	E"	1635	1635	0.00
11	E"	1635	1635	0.00
12	E"	1285	1285	0.00
12	E"	1285	1285	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	1.010	1.174
H4	-0.875	-0.505	1.174
H5	0.875	-0.505	1.174
H6	0.000	1.010	-1.174
H7	0.875	-0.505	-1.174
H8	-0.875	-0.505	-1.174

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5439	1.0875	1.0875	1.0875	2.1927	2.1927	2.1927
C2	1.5439		2.1927	2.1927	2.1927	1.0875	1.0875	1.0875
H3	1.0875	2.1927		1.7500	1.7500	2.3481	2.9285	2.9285
H4	1.0875	2.1927	1.7500		1.7500	2.9285	2.9285	2.3481
H5	1.0875	2.1927	1.7500	1.7500		2.9285	2.3481	2.9285
H6	2.1927	1.0875	2.3481	2.9285	2.9285		1.7500	1.7500
H7	2.1927	1.0875	2.9285	2.9285	2.3481	1.7500		1.7500
H8	2.1927	1.0875	2.9285	2.3481	2.9285	1.7500	1.7500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.700	C1	C2	H7	111.700
C1	C2	H8	111.700	C2	C1	H3	111.700
C2	C1	H4	111.700	C2	C1	H5	111.700
H3	C1	H4	107.153	H3	C1	H5	107.153
H4	C1	H5	107.153	H6	C2	H7	107.153
H6	C2	H8	107.153	H7	C2	H8	107.153

All results from a given calculation for C2H6 (Ethane)

using model chemistry: CBS-Q

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)