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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	-79.562787
Energy at 298.15K	-79.568733
HF Energy	-79.242649
Nuclear repulsion energy	42.256520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_1g	3087	2924	0.00	226.91	0.01	0.02
2	A_1g	1465	1387	0.00	3.09	0.61	0.76
3	A_1g	1040	985	0.00	10.55	0.27	0.43
4	A_1u	324	307	0.00	0.00	0.00	0.00
5	A_2u	3087	2924	53.37	0.00	0.01	0.02
6	A_2u	1444	1368	5.73	0.00	0.00	0.00
7	E_g	3161	2994	0.00	135.85	0.75	0.86
7	E_g	3161	2994	0.00	135.85	0.75	0.86
8	E_g	1547	1465	0.00	25.87	0.75	0.86
8	E_g	1547	1465	0.00	25.87	0.75	0.86
9	E_g	1250	1184	0.00	1.19	0.75	0.86
9	E_g	1250	1184	0.00	1.19	0.75	0.86
10	E_u	3183	3014	59.82	0.00	0.00	0.00
10	E_u	3183	3014	59.82	0.00	0.00	0.00
11	E_u	1549	1467	14.01	0.00	0.00	0.00
11	E_u	1549	1467	14.01	0.00	0.00	0.00
12	E_u	838	794	4.96	0.00	0.00	0.00
12	E_u	838	794	4.96	0.00	0.00	0.00

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	1.159
H4	-0.881	-0.509	1.159
H5	0.881	-0.509	1.159
H6	0.000	-1.018	-1.159
H7	-0.881	0.509	-1.159
H8	0.881	0.509	-1.159

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5262	1.0920	1.0920	1.0920	2.1749	2.1749	2.1749
C2	1.5262		2.1749	2.1749	2.1749	1.0920	1.0920	1.0920
H3	1.0920	2.1749		1.7628	1.7628	3.0848	2.5315	2.5315
H4	1.0920	2.1749	1.7628		1.7628	2.5315	2.5315	3.0848
H5	1.0920	2.1749	1.7628	1.7628		2.5315	3.0848	2.5315
H6	2.1749	1.0920	3.0848	2.5315	2.5315		1.7628	1.7628
H7	2.1749	1.0920	2.5315	2.5315	3.0848	1.7628		1.7628
H8	2.1749	1.0920	2.5315	3.0848	2.5315	1.7628	1.7628

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: MP2=FULL/6-311G*

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	111.252	C1	C2	H7	111.252
C1	C2	H8	111.252	C2	C1	H3	111.252
C2	C1	H4	111.252	C2	C1	H5	111.252
H3	C1	H4	107.634	H3	C1	H5	107.634
H4	C1	H5	107.634	H6	C2	H7	107.634
H6	C2	H8	107.634	H7	C2	H8	107.634

	hartrees
Energy at 0K	-79.558026
Energy at 298.15K
HF Energy	-79.237916
Nuclear repulsion energy	42.091512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3100	2936	0.00
2	A₁'	1490	1411	0.00
3	A₁'	1037	982	0.00
4	A₁"	314i	297i	0.00
5	A₂"	3094	2930	55.61
6	A₂"	1446	1369	5.40
7	E'	3188	3019	50.91
7	E'	3188	3019	50.91
8	E'	1556	1474	15.26
8	E'	1556	1474	15.26
9	E'	925	876	4.62
9	E'	925	876	4.62
10	E"	3168	3000	0.00
10	E"	3168	3000	0.00
11	E"	1544	1462	0.00
11	E"	1544	1462	0.00
12	E"	1198	1134	0.00
12	E"	1198	1134	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	1.013	1.174
H4	-0.877	-0.507	1.174
H5	0.877	-0.507	1.174
H6	0.000	1.013	-1.174
H7	0.877	-0.507	-1.174
H8	-0.877	-0.507	-1.174

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5397	1.0910	1.0910	1.0910	2.1925	2.1925	2.1925
C2	1.5397		2.1925	2.1925	2.1925	1.0910	1.0910	1.0910
H3	1.0910	2.1925		1.7549	1.7549	2.3490	2.9321	2.9321
H4	1.0910	2.1925	1.7549		1.7549	2.9321	2.9321	2.3490
H5	1.0910	2.1925	1.7549	1.7549		2.9321	2.3490	2.9321
H6	2.1925	1.0910	2.3490	2.9321	2.9321		1.7549	1.7549
H7	2.1925	1.0910	2.9321	2.9321	2.3490	1.7549		1.7549
H8	2.1925	1.0910	2.9321	2.3490	2.9321	1.7549	1.7549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.771	C1	C2	H7	111.771
C1	C2	H8	111.771	C2	C1	H3	111.771
C2	C1	H4	111.771	C2	C1	H5	111.771
H3	C1	H4	107.076	H3	C1	H5	107.076
H4	C1	H5	107.076	H6	C2	H7	107.076
H6	C2	H8	107.076	H7	C2	H8	107.076

All results from a given calculation for C2H6 (Ethane)

using model chemistry: MP2=FULL/6-311G*

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)