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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	-79.619788
Energy at 298.15K	-79.625722
HF Energy	-79.257434
Nuclear repulsion energy	42.187822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_1g	3050	2935
2	A_1g	1452	1397
3	A_1g	1011	973
4	A_1u	324	312
5	A_2u	3047	2933
6	A_2u	1426	1372
7	E_g	3109	2992
7	E_g	3108	2992
8	E_g	1509	1452
8	E_g	1508	1452
9	E_g	1239	1193
9	E_g	1239	1193
10	E_u	3132	3014
10	E_u	3132	3014
11	E_u	1513	1456
11	E_u	1513	1456
12	E_u	827	796
12	E_u	827	796

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.765
C2	0.000	0.000	-0.765
H3	0.000	1.020	1.159
H4	-0.883	-0.510	1.159
H5	0.883	-0.510	1.159
H6	0.000	-1.020	-1.159
H7	-0.883	0.510	-1.159
H8	0.883	0.510	-1.159

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5301	1.0934	1.0934	1.0934	2.1778	2.1778	2.1778
C2	1.5301		2.1778	2.1778	2.1778	1.0934	1.0934	1.0934
H3	1.0934	2.1778		1.7665	1.7665	3.0880	2.5327	2.5327
H4	1.0934	2.1778	1.7665		1.7666	2.5327	2.5327	3.0880
H5	1.0934	2.1778	1.7665	1.7666		2.5327	3.0880	2.5327
H6	2.1778	1.0934	3.0880	2.5327	2.5327		1.7665	1.7665
H7	2.1778	1.0934	2.5327	2.5327	3.0880	1.7665		1.7666
H8	2.1778	1.0934	2.5327	3.0880	2.5327	1.7665	1.7666

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: CCSD(T)/TZVP

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	111.126	C1	C2	H7	111.126
C1	C2	H8	111.126	C2	C1	H3	111.126
C2	C1	H4	111.126	C2	C1	H5	111.126
H3	C1	H4	107.767	H3	C1	H5	107.767
H4	C1	H5	107.767	H6	C2	H7	107.767
H6	C2	H8	107.767	H7	C2	H8	107.767

	hartrees
Energy at 0K	-79.614901
Energy at 298.15K
HF Energy	-79.252638
Nuclear repulsion energy	42.020083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3063	2948
2	A₁'	1467	1412
3	A₁'	1007	969
4	A₁"	319i	307i
5	A₂"	3054	2939
6	A₂"	1418	1364
7	E'	3137	3019
7	E'	3137	3019
8	E'	1519	1462
8	E'	1519	1462
9	E'	904	870
9	E'	903	869
10	E"	3116	2999
10	E"	3116	2999
11	E"	1490	1434
11	E"	1490	1434
12	E"	1178	1134
12	E"	1177	1133

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.772
C2	0.000	0.000	-0.772
H3	0.000	1.016	1.174
H4	-0.880	-0.508	1.174
H5	0.880	-0.508	1.174
H6	0.000	1.016	-1.174
H7	0.880	-0.508	-1.174
H8	-0.880	-0.508	-1.174

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5439	1.0925	1.0925	1.0925	2.1950	2.1950	2.1950
C2	1.5439		2.1950	2.1950	2.1950	1.0925	1.0925	1.0925
H3	1.0925	2.1950		1.7596	1.7596	2.3477	2.9339	2.9339
H4	1.0925	2.1950	1.7596		1.7596	2.9339	2.9339	2.3477
H5	1.0925	2.1950	1.7596	1.7596		2.9339	2.3477	2.9339
H6	2.1950	1.0925	2.3477	2.9339	2.9339		1.7596	1.7596
H7	2.1950	1.0925	2.9339	2.9339	2.3477	1.7596		1.7596
H8	2.1950	1.0925	2.9339	2.3477	2.9339	1.7596	1.7596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.583	C1	C2	H7	111.583
C1	C2	H8	111.583	C2	C1	H3	111.583
C2	C1	H4	111.583	C2	C1	H5	111.583
H3	C1	H4	107.280	H3	C1	H5	107.280
H4	C1	H5	107.280	H6	C2	H7	107.280
H6	C2	H8	107.280	H7	C2	H8	107.280

All results from a given calculation for C2H6 (Ethane)

using model chemistry: CCSD(T)/TZVP

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)