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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	-79.657462
Energy at 298.15K	-79.663385
HF Energy	-79.265254
Nuclear repulsion energy	42.424099

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	3081	2922	0.00	307.26	0.01	0.01
2	A_1g	1431	1357	0.00	0.15	0.21	0.35
3	A_1g	1030	977	0.00	12.82	0.18	0.31
4	A_1u	313	297	0.00	0.00	0.52	0.68
5	A_2u	3084	2924	47.00	0.00	0.01	0.01
6	A_2u	1412	1339	1.43	0.00	0.14	0.25
7	E_g	3157	2994	0.00	114.43	0.75	0.86
7	E_g	3157	2994	0.00	114.43	0.75	0.86
8	E_g	1523	1444	0.00	12.13	0.75	0.86
8	E_g	1523	1444	0.00	12.13	0.75	0.86
9	E_g	1230	1166	0.00	0.10	0.75	0.86
9	E_g	1230	1166	0.00	0.10	0.75	0.86
10	E_u	3179	3015	45.33	0.00	0.73	0.85
10	E_u	3179	3015	45.33	0.00	0.74	0.85
11	E_u	1522	1444	8.96	0.00	0.75	0.86
11	E_u	1522	1444	8.96	0.00	0.75	0.85
12	E_u	827	785	3.41	0.00	0.00	0.00
12	E_u	827	785	3.41	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	1.013	1.154
H4	-0.878	-0.507	1.154
H5	0.878	-0.507	1.154
H6	0.000	-1.013	-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		1.5212	1.0872	1.0872	1.0872	2.1665	2.1665	2.1665
C2	1.5212		2.1665	2.1665	2.1665	1.0872	1.0872	1.0872
H3	1.0872	2.1665		1.7553	1.7553	3.0720	2.5211	2.5211
H4	1.0872	2.1665	1.7553		1.7553	2.5211	2.5211	3.0720
H5	1.0872	2.1665	1.7553	1.7553		2.5211	3.0720	2.5211
H6	2.1665	1.0872	3.0720	2.5211	2.5211		1.7553	1.7553
H7	2.1665	1.0872	2.5211	2.5211	3.0720	1.7553		1.7553
H8	2.1665	1.0872	2.5211	3.0720	2.5211	1.7553	1.7553

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: MP2/cc-pVQZ

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	111.227	C1	C2	H7	111.227
C1	C2	H8	111.227	C2	C1	H3	111.227
C2	C1	H4	111.227	C2	C1	H5	111.227
H3	C1	H4	107.660	H3	C1	H5	107.660
H4	C1	H5	107.660	H6	C2	H7	107.660
H6	C2	H8	107.660	H7	C2	H8	107.660

	hartrees
Energy at 0K	-79.652945
Energy at 298.15K
HF Energy	-79.260414
Nuclear repulsion energy	42.259334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3096	2936	0.00
2	A₁'	1446	1372	0.00
3	A₁'	1027	974	0.00
4	A₁"	311i	295i	0.00
5	A₂"	3091	2931	48.75
6	A₂"	1409	1337	1.00
7	E'	3185	3021	38.10
7	E'	3185	3021	38.10
8	E'	1529	1450	10.59
8	E'	1529	1450	10.59
9	E'	904	857	2.57
9	E'	904	857	2.57
10	E"	3166	3002	0.00
10	E"	3166	3002	0.00
11	E"	1520	1442	0.00
11	E"	1520	1442	0.00
12	E"	1180	1119	0.00
12	E"	1180	1119	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.767
C2	0.000	0.000	-0.767
H3	0.000	1.009	1.169
H4	-0.874	-0.505	1.169
H5	0.874	-0.505	1.169
H6	0.000	1.009	-1.169
H7	0.874	-0.505	-1.169
H8	-0.874	-0.505	-1.169

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5349	1.0861	1.0861	1.0861	2.1834	2.1834	2.1834
C2	1.5349		2.1834	2.1834	2.1834	1.0861	1.0861	1.0861
H3	1.0861	2.1834		1.7482	1.7482	2.3372	2.9187	2.9187
H4	1.0861	2.1834	1.7482		1.7482	2.9187	2.9187	2.3372
H5	1.0861	2.1834	1.7482	1.7482		2.9187	2.3372	2.9187
H6	2.1834	1.0861	2.3372	2.9187	2.9187		1.7482	1.7482
H7	2.1834	1.0861	2.9187	2.9187	2.3372	1.7482		1.7482
H8	2.1834	1.0861	2.9187	2.3372	2.9187	1.7482	1.7482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.673	C1	C2	H7	111.673
C1	C2	H8	111.673	C2	C1	H3	111.673
C2	C1	H4	111.673	C2	C1	H5	111.673
H3	C1	H4	107.182	H3	C1	H5	107.182
H4	C1	H5	107.182	H6	C2	H7	107.182
H6	C2	H8	107.182	H7	C2	H8	107.182

All results from a given calculation for C2H6 (Ethane)

using model chemistry: MP2/cc-pVQZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)