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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	-78.982055
Energy at 298.15K	-78.988022
HF Energy	-78.793451
Nuclear repulsion energy	41.923450

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	3091	2940	0.00	164.82	0.02	0.04
2	A_1g	1499	1426	0.00	8.70	0.72	0.84
3	A_1g	976	928	0.00	8.89	0.28	0.43
4	A_1u	323	307	0.00	0.00	0.00	0.00
5	A_2u	3092	2942	38.25	0.00	0.02	0.04
6	A_2u	1503	1430	4.09	0.00	0.00	0.00
7	E_g	3149	2996	0.00	107.96	0.75	0.86
7	E_g	3149	2996	0.00	107.96	0.75	0.86
8	E_g	1609	1530	0.00	45.38	0.75	0.86
8	E_g	1609	1530	0.00	45.38	0.75	0.86
9	E_g	1296	1233	0.00	4.91	0.75	0.86
9	E_g	1296	1233	0.00	4.91	0.75	0.86
10	E_u	3172	3017	53.66	0.00	0.00	0.00
10	E_u	3172	3017	53.66	0.00	0.00	0.00
11	E_u	1611	1532	8.42	0.00	0.75	0.86
11	E_u	1611	1532	8.42	0.00	0.75	0.86
12	E_u	875	832	6.16	0.00	0.00	0.00
12	E_u	875	832	6.16	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.776
C2	0.000	0.000	-0.776
H3	0.000	1.024	1.163
H4	-0.887	-0.512	1.163
H5	0.887	-0.512	1.163
H6	0.000	-1.024	-1.163
H7	-0.887	0.512	-1.163
H8	0.887	0.512	-1.163

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5515	1.0947	1.0947	1.0947	2.1923	2.1923	2.1923
C2	1.5515		2.1923	2.1923	2.1923	1.0947	1.0947	1.0947
H3	1.0947	2.1923		1.7736	1.7736	3.0987	2.5409	2.5409
H4	1.0947	2.1923	1.7736		1.7736	2.5409	2.5409	3.0987
H5	1.0947	2.1923	1.7736	1.7736		2.5409	3.0987	2.5409
H6	2.1923	1.0947	3.0987	2.5409	2.5409		1.7736	1.7736
H7	2.1923	1.0947	2.5409	2.5409	3.0987	1.7736		1.7736
H8	2.1923	1.0947	2.5409	3.0987	2.5409	1.7736	1.7736

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: MP2/3-21G*

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	110.701	C1	C2	H7	110.701
C1	C2	H8	110.701	C2	C1	H3	110.701
C2	C1	H4	110.701	C2	C1	H5	110.701
H3	C1	H4	108.214	H3	C1	H5	108.214
H4	C1	H5	108.214	H6	C2	H7	108.214
H6	C2	H8	108.214	H7	C2	H8	108.214

	hartrees
Energy at 0K	-78.977259
Energy at 298.15K
HF Energy	-78.789042
Nuclear repulsion energy	41.744729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3103	2952	0.00
2	A₁'	1520	1446	0.00
3	A₁'	962	915	0.00
4	A₁"	313i	298i	0.00
5	A₂"	3097	2946	40.90
6	A₂"	1499	1426	3.62
7	E'	3177	3022	46.85
7	E'	3177	3022	46.85
8	E'	1618	1539	10.06
8	E'	1618	1539	10.06
9	E'	958	911	5.85
9	E'	958	911	5.85
10	E"	3155	3002	0.00
10	E"	3155	3002	0.00
11	E"	1605	1527	0.00
11	E"	1605	1527	0.00
12	E"	1238	1177	0.00
12	E"	1238	1177	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.783
C2	0.000	0.000	-0.783
H3	0.000	1.020	1.178
H4	-0.884	-0.510	1.178
H5	0.884	-0.510	1.178
H6	0.000	1.020	-1.178
H7	0.884	-0.510	-1.178
H8	-0.884	-0.510	-1.178

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5664	1.0939	1.0939	1.0939	2.2103	2.2103	2.2103
C2	1.5664		2.2103	2.2103	2.2103	1.0939	1.0939	1.0939
H3	1.0939	2.2103		1.7673	1.7673	2.3550	2.9444	2.9444
H4	1.0939	2.2103	1.7673		1.7673	2.9444	2.9444	2.3550
H5	1.0939	2.2103	1.7673	1.7673		2.9444	2.3550	2.9444
H6	2.2103	1.0939	2.3550	2.9444	2.9444		1.7673	1.7673
H7	2.2103	1.0939	2.9444	2.9444	2.3550	1.7673		1.7673
H8	2.2103	1.0939	2.9444	2.3550	2.9444	1.7673	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.128	C1	C2	H7	111.128
C1	C2	H8	111.128	C2	C1	H3	111.128
C2	C1	H4	111.128	C2	C1	H5	111.128
H3	C1	H4	107.765	H3	C1	H5	107.765
H4	C1	H5	107.765	H6	C2	H7	107.765
H6	C2	H8	107.765	H7	C2	H8	107.765

All results from a given calculation for C2H6 (Ethane)

using model chemistry: MP2/3-21G*

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)