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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	-79.659746
Energy at 298.15K	-79.665669
HF Energy	-79.265364
Nuclear repulsion energy	42.413440

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	3077	2923	0.00	340.69	0.00	0.01
2	A_1g	1429	1357	0.00	0.16	0.19	0.32
3	A_1g	1029	977	0.00	13.37	0.17	0.28
4	A_1u	314	298	0.00	0.00	0.40	0.58
5	A_2u	3080	2925	47.46	0.00	0.00	0.01
6	A_2u	1412	1341	1.34	0.00	0.73	0.84
7	E_g	3153	2995	0.00	107.74	0.75	0.86
7	E_g	3153	2995	0.00	107.74	0.75	0.86
8	E_g	1522	1446	0.00	7.76	0.75	0.86
8	E_g	1522	1446	0.00	7.77	0.75	0.86
9	E_g	1229	1167	0.00	0.04	0.75	0.86
9	E_g	1229	1167	0.00	0.04	0.75	0.86
10	E_u	3175	3016	44.94	0.00	0.75	0.85
10	E_u	3175	3016	44.94	0.00	0.72	0.84
11	E_u	1522	1446	9.03	0.00	0.75	0.86
11	E_u	1522	1446	9.03	0.00	0.75	0.86
12	E_u	826	785	3.32	0.00	0.49	0.66
12	E_u	826	785	3.32	0.00	0.50	0.67

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		1.5215	1.0876	1.0876	1.0876	2.1667	2.1667	2.1667
C2	1.5215		2.1667	2.1667	2.1667	1.0876	1.0876	1.0876
H3	1.0876	2.1667		1.7562	1.7562	3.0725	2.5210	2.5210
H4	1.0876	2.1667	1.7562		1.7562	2.5210	2.5210	3.0725
H5	1.0876	2.1667	1.7562	1.7562		2.5210	3.0725	2.5210
H6	2.1667	1.0876	3.0725	2.5210	2.5210		1.7562	1.7562
H7	2.1667	1.0876	2.5210	2.5210	3.0725	1.7562		1.7562
H8	2.1667	1.0876	2.5210	3.0725	2.5210	1.7562	1.7562

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: MP2/aug-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	111.202	C1	C2	H7	111.202
C1	C2	H8	111.202	C2	C1	H3	111.202
C2	C1	H4	111.202	C2	C1	H5	111.202
H3	C1	H4	107.686	H3	C1	H5	107.686
H4	C1	H5	107.686	H6	C2	H7	107.686
H6	C2	H8	107.686	H7	C2	H8	107.686

	hartrees
Energy at 0K	-79.655237
Energy at 298.15K
HF Energy	-79.260520
Nuclear repulsion energy	42.243923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3092	2936	0.00
2	A₁'	1444	1372	0.00
3	A₁'	1025	974	0.00
4	A₁"	310i	295i	0.00
5	A₂"	3087	2932	49.49
6	A₂"	1409	1338	0.86
7	E'	3182	3022	37.78
7	E'	3182	3022	37.78
8	E'	1528	1452	10.74
8	E'	1528	1452	10.74
9	E'	903	858	2.51
9	E'	903	858	2.51
10	E"	3162	3003	0.00
10	E"	3162	3003	0.00
11	E"	1520	1444	0.00
11	E"	1520	1444	0.00
12	E"	1178	1119	0.00
12	E"	1178	1119	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		1.5356	1.0865	1.0865	1.0865	2.1841	2.1841	2.1841
C2	1.5356		2.1841	2.1841	2.1841	1.0865	1.0865	1.0865
H3	1.0865	2.1841		1.7490	1.7490	2.3376	2.9195	2.9195
H4	1.0865	2.1841	1.7490		1.7490	2.9195	2.9195	2.3376
H5	1.0865	2.1841	1.7490	1.7490		2.9195	2.3376	2.9195
H6	2.1841	1.0865	2.3376	2.9195	2.9195		1.7490	1.7490
H7	2.1841	1.0865	2.9195	2.9195	2.3376	1.7490		1.7490
H8	2.1841	1.0865	2.9195	2.3376	2.9195	1.7490	1.7490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.660	C1	C2	H7	111.660
C1	C2	H8	111.660	C2	C1	H3	111.660
C2	C1	H4	111.660	C2	C1	H5	111.660
H3	C1	H4	107.196	H3	C1	H5	107.196
H4	C1	H5	107.196	H6	C2	H7	107.196
H6	C2	H8	107.196	H7	C2	H8	107.196

All results from a given calculation for C2H6 (Ethane)

using model chemistry: MP2/aug-cc-pVQZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)