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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	-79.630883
Energy at 298.15K	-79.626399
HF Energy	-79.228755
Nuclear repulsion energy	42.382295

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	3206	3020	0.00	221.45	0.02	0.04
2	A_1g	1580	1489	0.00	4.22	0.72	0.84
3	A_1g	1062	1001	0.00	13.91	0.30	0.46
4	A_1u	326	308	0.00	0.00	0.00	0.00
5	A_2u	3200	3015	72.55	0.00	0.00	0.00
6	A_2u	1548	1458	0.14	0.00	0.00	0.00
7	E_g	3249	3061	0.00	150.57	0.75	0.86
7	E_g	3249	3061	0.00	150.57	0.75	0.86
8	E_g	1644	1549	0.00	38.93	0.75	0.86
8	E_g	1644	1549	0.00	38.93	0.75	0.86
9	E_g	1338	1260	0.00	3.10	0.75	0.86
9	E_g	1338	1260	0.00	3.10	0.75	0.86
10	E_u	3274	3085	101.67	0.00	0.00	0.00
10	E_u	3274	3085	101.67	0.00	0.00	0.00
11	E_u	1650	1555	5.70	0.00	0.00	0.00
11	E_u	1650	1555	5.70	0.00	0.00	0.00
12	E_u	890	838	2.50	0.00	0.00	0.00
12	E_u	890	838	2.50	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.762
C2	0.000	0.000	-0.762
H3	0.000	1.019	1.157
H4	-0.882	-0.509	1.157
H5	0.882	-0.509	1.157
H6	0.000	-1.019	-1.157
H7	-0.882	0.509	-1.157
H8	0.882	0.509	-1.157

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5245	1.0929	1.0929	1.0929	2.1733	2.1733	2.1733
C2	1.5245		2.1733	2.1733	2.1733	1.0929	1.0929	1.0929
H3	1.0929	2.1733		1.7649	1.7649	3.0840	2.5291	2.5291
H4	1.0929	2.1733	1.7649		1.7649	2.5291	2.5291	3.0840
H5	1.0929	2.1733	1.7649	1.7649		2.5291	3.0840	2.5291
H6	2.1733	1.0929	3.0840	2.5291	2.5291		1.7649	1.7649
H7	2.1733	1.0929	2.5291	2.5291	3.0840	1.7649		1.7649
H8	2.1733	1.0929	2.5291	3.0840	2.5291	1.7649	1.7649

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: G2

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	111.205	C1	C2	H7	111.205
C1	C2	H8	111.205	C2	C1	H3	111.205
C2	C1	H4	111.205	C2	C1	H5	111.205
H3	C1	H4	107.683	H3	C1	H5	107.683
H4	C1	H5	107.683	H6	C2	H7	107.683
H6	C2	H8	107.683	H7	C2	H8	107.683

	hartrees
Energy at 0K	-79.631221
Energy at 298.15K	-79.627201
HF Energy	-79.223997
Nuclear repulsion energy	42.220262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3219	3033	0.00
2	A₁'	1600	1507	0.00
3	A₁'	1061	999	0.00
4	A₁"	316i	298i	0.00
5	A₂"	3206	3021	76.35
6	A₂"	1548	1458	0.03
7	E'	3281	3092	88.44
7	E'	3281	3092	88.44
8	E'	1657	1561	6.83
8	E'	1657	1561	6.83
9	E'	972	915	2.22
9	E'	972	915	2.22
10	E"	3257	3069	0.00
10	E"	3257	3069	0.00
11	E"	1644	1549	0.00
11	E"	1644	1549	0.00
12	E"	1295	1221	0.00
12	E"	1295	1221	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.769
C2	0.000	0.000	-0.769
H3	0.000	1.015	1.173
H4	-0.879	-0.507	1.173
H5	0.879	-0.507	1.173
H6	0.000	1.015	-1.173
H7	0.879	-0.507	-1.173
H8	-0.879	-0.507	-1.173

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5381	1.0920	1.0920	1.0920	2.1909	2.1909	2.1909
C2	1.5381		2.1909	2.1909	2.1909	1.0920	1.0920	1.0920
H3	1.0920	2.1909		1.7574	1.7574	2.3455	2.9308	2.9308
H4	1.0920	2.1909	1.7574		1.7574	2.9308	2.9308	2.3455
H5	1.0920	2.1909	1.7574	1.7574		2.9308	2.3455	2.9308
H6	2.1909	1.0920	2.3455	2.9308	2.9308		1.7574	1.7574
H7	2.1909	1.0920	2.9308	2.9308	2.3455	1.7574		1.7574
H8	2.1909	1.0920	2.9308	2.3455	2.9308	1.7574	1.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.665	C1	C2	H7	111.665
C1	C2	H8	111.665	C2	C1	H3	111.665
C2	C1	H4	111.665	C2	C1	H5	111.665
H3	C1	H4	107.191	H3	C1	H5	107.191
H4	C1	H5	107.191	H6	C2	H7	107.191
H6	C2	H8	107.191	H7	C2	H8	107.191

All results from a given calculation for C2H6 (Ethane)

using model chemistry: G2

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)