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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	-79.607983
Energy at 298.15K	-79.613931
HF Energy	-79.257571
Nuclear repulsion energy	42.267518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3076	2916	0.00
2	A_1g	1468	1392	0.00
3	A_1g	1024	971	0.00
4	A_1u	325	308	0.00
5	A_2u	3074	2914	55.78
6	A_2u	1441	1366	0.42
7	E_g	3137	2974	0.00
7	E_g	3137	2974	0.00
8	E_g	1524	1445	0.00
8	E_g	1524	1445	0.00
9	E_g	1252	1186	0.00
9	E_g	1252	1186	0.00
10	E_u	3160	2995	70.55
10	E_u	3160	2995	70.55
11	E_u	1528	1448	7.52
11	E_u	1528	1448	7.52
12	E_u	837	793	1.68
12	E_u	837	793	1.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.763
C2	0.000	0.000	-0.763
H3	0.000	1.018	1.157
H4	-0.881	-0.509	1.157
H5	0.881	-0.509	1.157
H6	0.000	-1.018	-1.157
H7	-0.881	0.509	-1.157
H8	0.881	0.509	-1.157

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5270	1.0913	1.0913	1.0913	2.1737	2.1737	2.1737
C2	1.5270		2.1737	2.1737	2.1737	1.0913	1.0913	1.0913
H3	1.0913	2.1737		1.7629	1.7629	3.0823	2.5284	2.5284
H4	1.0913	2.1737	1.7629		1.7629	2.5284	2.5284	3.0823
H5	1.0913	2.1737	1.7629	1.7629		2.5284	3.0823	2.5284
H6	2.1737	1.0913	3.0823	2.5284	2.5284		1.7629	1.7629
H7	2.1737	1.0913	2.5284	2.5284	3.0823	1.7629		1.7629
H8	2.1737	1.0913	2.5284	3.0823	2.5284	1.7629	1.7629

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: CCD/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	111.149	C1	C2	H7	111.149
C1	C2	H8	111.149	C2	C1	H3	111.149
C2	C1	H4	111.149	C2	C1	H5	111.149
H3	C1	H4	107.742	H3	C1	H5	107.742
H4	C1	H5	107.742	H6	C2	H7	107.742
H6	C2	H8	107.742	H7	C2	H8	107.742

	hartrees
Energy at 0K	-79.603127
Energy at 298.15K
HF Energy	-79.252776
Nuclear repulsion energy	42.101359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3089	2928	0.00
2	A₁'	1482	1405	0.00
3	A₁'	1020	967	0.00
4	A₁"	319i	302i	0.00
5	A₂"	3080	2920	61.68
6	A₂"	1435	1360	0.48
7	E'	3165	3000	60.51
7	E'	3165	3000	60.51
8	E'	1534	1454	9.65
8	E'	1534	1454	9.65
9	E'	913	865	1.37
9	E'	913	865	1.37
10	E"	3144	2981	0.00
10	E"	3144	2981	0.00
11	E"	1506	1428	0.00
11	E"	1506	1428	0.00
12	E"	1191	1129	0.00
12	E"	1191	1129	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	1.014	1.172
H4	-0.878	-0.507	1.172
H5	0.878	-0.507	1.172
H6	0.000	1.014	-1.172
H7	0.878	-0.507	-1.172
H8	-0.878	-0.507	-1.172

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5406	1.0904	1.0904	1.0904	2.1908	2.1908	2.1908
C2	1.5406		2.1908	2.1908	2.1908	1.0904	1.0904	1.0904
H3	1.0904	2.1908		1.7560	1.7560	2.3436	2.9285	2.9285
H4	1.0904	2.1908	1.7560		1.7560	2.9285	2.9285	2.3436
H5	1.0904	2.1908	1.7560	1.7560		2.9285	2.3436	2.9285
H6	2.1908	1.0904	2.3436	2.9285	2.9285		1.7560	1.7560
H7	2.1908	1.0904	2.9285	2.9285	2.3436	1.7560		1.7560
H8	2.1908	1.0904	2.9285	2.3436	2.9285	1.7560	1.7560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.606	C1	C2	H7	111.606
C1	C2	H8	111.606	C2	C1	H3	111.606
C2	C1	H4	111.606	C2	C1	H5	111.606
H3	C1	H4	107.254	H3	C1	H5	107.254
H4	C1	H5	107.254	H6	C2	H7	107.254
H6	C2	H8	107.254	H7	C2	H8	107.254

All results from a given calculation for C2H6 (Ethane)

using model chemistry: CCD/TZVP

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)