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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	-79.662134
Energy at 298.15K	-79.668102
HF Energy	-79.260005
Nuclear repulsion energy	42.518380

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	3099	2942	0.00	274.76	0.01	0.01
2	A_1g	1441	1368	0.00	0.54	0.58	0.74
3	A_1g	1038	985	0.00	11.66	0.21	0.35
4	A_1u	343	325	0.00	0.00	0.00	0.00
5	A_2u	3101	2944	47.22	0.00	0.01	0.01
6	A_2u	1418	1346	1.74	0.00	0.00	0.00
7	E_g	3158	2998	0.00	118.20	0.75	0.86
7	E_g	3158	2998	0.00	118.20	0.75	0.86
8	E_g	1536	1458	0.00	16.30	0.75	0.86
8	E_g	1536	1458	0.00	16.30	0.75	0.86
9	E_g	1239	1176	0.00	0.25	0.75	0.86
9	E_g	1239	1176	0.00	0.25	0.75	0.86
10	E_u	3180	3019	46.39	0.00	0.00	0.00
10	E_u	3180	3019	46.39	0.00	0.00	0.00
11	E_u	1535	1457	8.85	0.00	0.00	0.00
11	E_u	1535	1457	8.85	0.00	0.00	0.00
12	E_u	834	792	3.49	0.00	0.00	0.00
12	E_u	834	792	3.49	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.759
C2	0.000	0.000	-0.759
H3	0.000	1.012	1.151
H4	-0.876	-0.506	1.151
H5	0.876	-0.506	1.151
H6	0.000	-1.012	-1.151
H7	-0.876	0.506	-1.151
H8	0.876	0.506	-1.151

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5178	1.0849	1.0849	1.0849	2.1610	2.1610	2.1610
C2	1.5178		2.1610	2.1610	2.1610	1.0849	1.0849	1.0849
H3	1.0849	2.1610		1.7524	1.7524	3.0644	2.5139	2.5139
H4	1.0849	2.1610	1.7524		1.7524	2.5139	2.5139	3.0644
H5	1.0849	2.1610	1.7524	1.7524		2.5139	3.0644	2.5139
H6	2.1610	1.0849	3.0644	2.5139	2.5139		1.7524	1.7524
H7	2.1610	1.0849	2.5139	2.5139	3.0644	1.7524		1.7524
H8	2.1610	1.0849	2.5139	3.0644	2.5139	1.7524	1.7524

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: MP2=FULL/cc-pVTZ

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	111.166	C1	C2	H7	111.166
C1	C2	H8	111.166	C2	C1	H3	111.166
C2	C1	H4	111.166	C2	C1	H5	111.166
H3	C1	H4	107.724	H3	C1	H5	107.724
H4	C1	H5	107.724	H6	C2	H7	107.724
H6	C2	H8	107.724	H7	C2	H8	107.724

	hartrees
Energy at 0K	-79.657250
Energy at 298.15K
HF Energy	-79.255177
Nuclear repulsion energy	42.346611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3113	2956	0.00
2	A₁'	1451	1378	0.00
3	A₁'	1034	981	0.00
4	A₁"	309i	294i	0.00
5	A₂"	3107	2950	48.72
6	A₂"	1415	1343	1.30
7	E'	3187	3026	38.68
7	E'	3187	3026	38.68
8	E'	1542	1464	10.40
8	E'	1542	1464	10.40
9	E'	905	859	2.55
9	E'	905	859	2.55
10	E"	3165	3005	0.00
10	E"	3165	3005	0.00
11	E"	1532	1454	0.00
11	E"	1532	1454	0.00
12	E"	1183	1123	0.00
12	E"	1183	1123	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.766
C2	0.000	0.000	-0.766
H3	0.000	1.008	1.165
H4	-0.873	-0.504	1.165
H5	0.873	-0.504	1.165
H6	0.000	1.008	-1.165
H7	0.873	-0.504	-1.165
H8	-0.873	-0.504	-1.165

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5322	1.0838	1.0838	1.0838	2.1785	2.1785	2.1785
C2	1.5322		2.1785	2.1785	2.1785	1.0838	1.0838	1.0838
H3	1.0838	2.1785		1.7451	1.7451	2.3308	2.9117	2.9117
H4	1.0838	2.1785	1.7451		1.7451	2.9117	2.9117	2.3308
H5	1.0838	2.1785	1.7451	1.7451		2.9117	2.3308	2.9117
H6	2.1785	1.0838	2.3308	2.9117	2.9117		1.7451	1.7451
H7	2.1785	1.0838	2.9117	2.9117	2.3308	1.7451		1.7451
H8	2.1785	1.0838	2.9117	2.3308	2.9117	1.7451	1.7451

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.618	C1	C2	H7	111.618
C1	C2	H8	111.618	C2	C1	H3	111.618
C2	C1	H4	111.618	C2	C1	H5	111.618
H3	C1	H4	107.241	H3	C1	H5	107.241
H4	C1	H5	107.241	H6	C2	H7	107.241
H6	C2	H8	107.241	H7	C2	H8	107.241

All results from a given calculation for C2H6 (Ethane)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)