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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	-79.553713
Energy at 298.15K	-79.559685
HF Energy	-79.238205
Nuclear repulsion energy	42.406172

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	3138	2932	0.00	192.89	0.01	0.03
2	A_1g	1489	1392	0.00	5.72	0.75	0.86
3	A_1g	1051	982	0.00	9.38	0.28	0.44
4	A_1u	337	315	0.00	0.00	0.00	0.00
5	A_2u	3138	2933	46.86	0.00	0.00	0.00
6	A_2u	1460	1364	0.45	0.00	0.00	0.00
7	E_g	3221	3010	0.00	116.04	0.75	0.86
7	E_g	3221	3010	0.00	116.04	0.75	0.86
8	E_g	1567	1464	0.00	36.13	0.75	0.86
8	E_g	1567	1464	0.00	36.13	0.75	0.86
9	E_g	1270	1187	0.00	2.93	0.75	0.86
9	E_g	1270	1187	0.00	2.93	0.75	0.86
10	E_u	3241	3029	56.69	0.00	0.00	0.00
10	E_u	3241	3029	56.69	0.00	0.00	0.00
11	E_u	1571	1468	6.50	0.00	0.00	0.00
11	E_u	1571	1468	6.50	0.00	0.00	0.00
12	E_u	847	792	3.46	0.00	0.00	0.00
12	E_u	847	792	3.46	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.761
C2	0.000	0.000	-0.761
H3	0.000	1.014	1.154
H4	-0.878	-0.507	1.154
H5	0.878	-0.507	1.154
H6	0.000	-1.014	-1.154
H7	-0.878	0.507	-1.154
H8	0.878	0.507	-1.154

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5218	1.0878	1.0878	1.0878	2.1670	2.1670	2.1670
C2	1.5218		2.1670	2.1670	2.1670	1.0878	1.0878	1.0878
H3	1.0878	2.1670		1.7566	1.7566	3.0729	2.5213	2.5213
H4	1.0878	2.1670	1.7566		1.7566	2.5213	2.5213	3.0729
H5	1.0878	2.1670	1.7566	1.7566		2.5213	3.0729	2.5213
H6	2.1670	1.0878	3.0729	2.5213	2.5213		1.7566	1.7566
H7	2.1670	1.0878	2.5213	2.5213	3.0729	1.7566		1.7566
H8	2.1670	1.0878	2.5213	3.0729	2.5213	1.7566	1.7566

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: MP2=FULL/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	111.193	C1	C2	H7	111.193
C1	C2	H8	111.193	C2	C1	H3	111.193
C2	C1	H4	111.193	C2	C1	H5	111.193
H3	C1	H4	107.696	H3	C1	H5	107.696
H4	C1	H5	107.696	H6	C2	H7	107.696
H6	C2	H8	107.696	H7	C2	H8	107.696

	hartrees
Energy at 0K	-79.548540
Energy at 298.15K
HF Energy	-79.233391
Nuclear repulsion energy	42.236819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3151	2944	0.00
2	A₁'	1507	1408	0.00
3	A₁'	1047	978	0.00
4	A₁"	330i	308i	0.00
5	A₂"	3145	2939	49.41
6	A₂"	1456	1360	0.29
7	E'	3246	3033	48.53
7	E'	3246	3033	48.53
8	E'	1575	1472	7.50
8	E'	1575	1472	7.50
9	E'	933	871	3.04
9	E'	933	871	3.04
10	E"	3228	3017	0.00
10	E"	3228	3017	0.00
11	E"	1563	1460	0.00
11	E"	1563	1460	0.00
12	E"	1211	1131	0.00
12	E"	1211	1131	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.768
C2	0.000	0.000	-0.768
H3	0.000	1.010	1.169
H4	-0.875	-0.505	1.169
H5	0.875	-0.505	1.169
H6	0.000	1.010	-1.169
H7	0.875	-0.505	-1.169
H8	-0.875	-0.505	-1.169

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5354	1.0869	1.0869	1.0869	2.1845	2.1845	2.1845
C2	1.5354		2.1845	2.1845	2.1845	1.0869	1.0869	1.0869
H3	1.0869	2.1845		1.7493	1.7493	2.3386	2.9205	2.9205
H4	1.0869	2.1845	1.7493		1.7493	2.9205	2.9205	2.3386
H5	1.0869	2.1845	1.7493	1.7493		2.9205	2.3386	2.9205
H6	2.1845	1.0869	2.3386	2.9205	2.9205		1.7493	1.7493
H7	2.1845	1.0869	2.9205	2.9205	2.3386	1.7493		1.7493
H8	2.1845	1.0869	2.9205	2.3386	2.9205	1.7493	1.7493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.686	C1	C2	H7	111.686
C1	C2	H8	111.686	C2	C1	H3	111.686
C2	C1	H4	111.686	C2	C1	H5	111.686
H3	C1	H4	107.169	H3	C1	H5	107.169
H4	C1	H5	107.169	H6	C2	H7	107.169
H6	C2	H8	107.169	H7	C2	H8	107.169

All results from a given calculation for C2H6 (Ethane)

using model chemistry: MP2=FULL/6-31G**

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)