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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	-79.528043
Energy at 298.15K	-79.533983
HF Energy	-79.228226
Nuclear repulsion energy	42.110031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3067	2921	0.00
2	A_1g	1483	1412	0.00
3	A_1g	1039	989	0.00
4	A_1u	323	307	0.00
5	A_2u	3065	2919	52.26
6	A_2u	1456	1386	1.28
7	E_g	3127	2978	0.00
7	E_g	3127	2978	0.00
8	E_g	1551	1477	0.00
8	E_g	1551	1477	0.00
9	E_g	1261	1201	0.00
9	E_g	1261	1201	0.00
10	E_u	3148	2998	68.41
10	E_u	3148	2998	68.41
11	E_u	1556	1482	7.68
11	E_u	1556	1482	7.68
12	E_u	843	803	3.83
12	E_u	843	803	3.83

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	-0.511	1.162
H5	0.886	-0.511	1.162
H6	0.000	-1.023	-1.162
H7	-0.886	0.511	-1.162
H8	0.886	0.511	-1.162

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5296	1.0970	1.0970	1.0970	2.1811	2.1811	2.1811
C2	1.5296		2.1811	2.1811	2.1811	1.0970	1.0970	1.0970
H3	1.0970	2.1811		1.7714	1.7714	3.0955	2.5385	2.5385
H4	1.0970	2.1811	1.7714		1.7714	2.5385	2.5385	3.0955
H5	1.0970	2.1811	1.7714	1.7714		2.5385	3.0955	2.5385
H6	2.1811	1.0970	3.0955	2.5385	2.5385		1.7714	1.7714
H7	2.1811	1.0970	2.5385	2.5385	3.0955	1.7714		1.7714
H8	2.1811	1.0970	2.5385	3.0955	2.5385	1.7714	1.7714

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: QCISD/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	111.209	C1	C2	H7	111.209
C1	C2	H8	111.209	C2	C1	H3	111.209
C2	C1	H4	111.209	C2	C1	H5	111.209
H3	C1	H4	107.679	H3	C1	H5	107.679
H4	C1	H5	107.679	H6	C2	H7	107.679
H6	C2	H8	107.679	H7	C2	H8	107.679

	hartrees
Energy at 0K	-79.523264
Energy at 298.15K
HF Energy	-79.223463
Nuclear repulsion energy	41.946204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3079	2932	0.00
2	A₁'	1503	1431	0.00
3	A₁'	1035	986	0.00
4	A₁"	314i	299i	0.00
5	A₂"	3071	2924	55.07
6	A₂"	1455	1385	0.98
7	E'	3153	3003	59.59
7	E'	3153	3003	59.59
8	E'	1562	1488	8.59
8	E'	1562	1488	8.59
9	E'	927	883	3.49
9	E'	927	883	3.49
10	E"	3134	2984	0.00
10	E"	3134	2984	0.00
11	E"	1548	1474	0.00
11	E"	1548	1474	0.00
12	E"	1209	1151	0.00
12	E"	1209	1151	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	1.019	1.176
H4	-0.882	-0.509	1.176
H5	0.882	-0.509	1.176
H6	0.000	1.019	-1.176
H7	0.882	-0.509	-1.176
H8	-0.882	-0.509	-1.176

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5430	1.0961	1.0961	1.0961	2.1982	2.1982	2.1982
C2	1.5430		2.1982	2.1982	2.1982	1.0961	1.0961	1.0961
H3	1.0961	2.1982		1.7642	1.7642	2.3530	2.9409	2.9409
H4	1.0961	2.1982	1.7642		1.7642	2.9409	2.9409	2.3530
H5	1.0961	2.1982	1.7642	1.7642		2.9409	2.3530	2.9409
H6	2.1982	1.0961	2.3530	2.9409	2.9409		1.7642	1.7642
H7	2.1982	1.0961	2.9409	2.9409	2.3530	1.7642		1.7642
H8	2.1982	1.0961	2.9409	2.3530	2.9409	1.7642	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.682	C1	C2	H7	111.682
C1	C2	H8	111.682	C2	C1	H3	111.682
C2	C1	H4	111.682	C2	C1	H5	111.682
H3	C1	H4	107.173	H3	C1	H5	107.173
H4	C1	H5	107.173	H6	C2	H7	107.173
H6	C2	H8	107.173	H7	C2	H8	107.173

All results from a given calculation for C2H6 (Ethane)

using model chemistry: QCISD/6-31G*

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)