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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	-79.532890
Energy at 298.15K	-79.538827
HF Energy	-79.228165
Nuclear repulsion energy	42.087608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_1g	3061	2923
2	A_1g	1477	1410
3	A_1g	1035	988
4	A_1u	324	309
5	A_2u	3060	2922
6	A_2u	1449	1384
7	E_g	3127	2986
7	E_g	3127	2986
8	E_g	1548	1478
8	E_g	1548	1478
9	E_g	1257	1200
9	E_g	1257	1200
10	E_u	3148	3006
10	E_u	3148	3006
11	E_u	1554	1483
11	E_u	1553	1483
12	E_u	839	801
12	E_u	839	801

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.765
C2	0.000	0.000	-0.765
H3	0.000	1.023	1.162
H4	-0.886	-0.512	1.162
H5	0.886	-0.512	1.162
H6	0.000	-1.023	-1.162
H7	-0.886	0.512	-1.162
H8	0.886	0.512	-1.162

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5306	1.0976	1.0976	1.0976	2.1823	2.1823	2.1823
C2	1.5306		2.1823	2.1823	2.1823	1.0976	1.0976	1.0976
H3	1.0976	2.1823		1.7725	1.7725	3.0971	2.5397	2.5397
H4	1.0976	2.1823	1.7725		1.7725	2.5397	2.5397	3.0971
H5	1.0976	2.1823	1.7725	1.7725		2.5397	3.0971	2.5397
H6	2.1823	1.0976	3.0971	2.5397	2.5397		1.7725	1.7725
H7	2.1823	1.0976	2.5397	2.5397	3.0971	1.7725		1.7725
H8	2.1823	1.0976	2.5397	3.0971	2.5397	1.7725	1.7725

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: MP4/6-31G*

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	111.199	C1	C2	H7	111.199
C1	C2	H8	111.199	C2	C1	H3	111.199
C2	C1	H4	111.199	C2	C1	H5	111.199
H3	C1	H4	107.690	H3	C1	H5	107.690
H4	C1	H5	107.690	H6	C2	H7	107.690
H6	C2	H8	107.690	H7	C2	H8	107.690

	hartrees
Energy at 0K	-79.528026
Energy at 298.15K
HF Energy	-79.223406
Nuclear repulsion energy	41.916682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3073	2935
2	A₁'	1496	1429
3	A₁'	1030	984
4	A₁"	318i	303i
5	A₂"	3067	2928
6	A₂"	1448	1383
7	E'	3153	3011
7	E'	3153	3011
8	E'	1559	1489
8	E'	1558	1488
9	E'	924	882
9	E'	924	882
10	E"	3134	2993
10	E"	3134	2993
11	E"	1545	1476
11	E"	1545	1475
12	E"	1203	1149
12	E"	1203	1148

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.772
C2	0.000	0.000	-0.772
H3	0.000	1.019	1.177
H4	-0.883	-0.510	1.177
H5	0.883	-0.510	1.177
H6	0.000	1.019	-1.177
H7	0.883	-0.510	-1.177
H8	-0.883	-0.510	-1.177

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5444	1.0967	1.0967	1.0967	2.1997	2.1997	2.1997
C2	1.5444		2.1997	2.1997	2.1997	1.0967	1.0967	1.0967
H3	1.0967	2.1997		1.7652	1.7652	2.3544	2.9426	2.9426
H4	1.0967	2.1997	1.7652		1.7652	2.9426	2.9426	2.3544
H5	1.0967	2.1997	1.7652	1.7652		2.9426	2.3544	2.9426
H6	2.1997	1.0967	2.3544	2.9426	2.9426		1.7652	1.7652
H7	2.1997	1.0967	2.9426	2.9426	2.3544	1.7652		1.7652
H8	2.1997	1.0967	2.9426	2.3544	2.9426	1.7652	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.673	C1	C2	H7	111.673
C1	C2	H8	111.673	C2	C1	H3	111.673
C2	C1	H4	111.673	C2	C1	H5	111.673
H3	C1	H4	107.182	H3	C1	H5	107.182
H4	C1	H5	107.182	H6	C2	H7	107.182
H6	C2	H8	107.182	H7	C2	H8	107.182

All results from a given calculation for C2H6 (Ethane)

using model chemistry: MP4/6-31G*

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)