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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	-79.545792
Energy at 298.15K	-79.551753
HF Energy	-79.238700
Nuclear repulsion energy	42.326747

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	3123	2938	0.00	240.20	0.01	0.02
2	A_1g	1477	1390	0.00	2.06	0.35	0.52
3	A_1g	1044	982	0.00	13.84	0.28	0.43
4	A_1u	333	313	0.00	0.00	0.00	0.00
5	A_2u	3122	2937	57.49	0.00	0.01	0.02
6	A_2u	1449	1363	1.32	0.00	0.00	0.00
7	E_g	3203	3012	0.00	125.74	0.75	0.86
7	E_g	3203	3012	0.00	125.74	0.75	0.86
8	E_g	1547	1455	0.00	20.51	0.75	0.86
8	E_g	1547	1455	0.00	20.51	0.75	0.86
9	E_g	1259	1184	0.00	1.15	0.75	0.86
9	E_g	1259	1184	0.00	1.15	0.75	0.86
10	E_u	3223	3032	60.17	0.00	0.00	0.00
10	E_u	3223	3032	60.17	0.00	0.00	0.00
11	E_u	1550	1458	9.86	0.00	0.00	0.00
11	E_u	1550	1458	9.86	0.00	0.00	0.00
12	E_u	842	792	2.61	0.00	0.00	0.00
12	E_u	842	792	2.61	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	1.016	1.156
H4	-0.880	-0.508	1.156
H5	0.880	-0.508	1.156
H6	0.000	-1.016	-1.156
H7	-0.880	0.508	-1.156
H8	0.880	0.508	-1.156

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5248	1.0898	1.0898	1.0898	2.1710	2.1710	2.1710
C2	1.5248		2.1710	2.1710	2.1710	1.0898	1.0898	1.0898
H3	1.0898	2.1710		1.7600	1.7600	3.0784	2.5257	2.5257
H4	1.0898	2.1710	1.7600		1.7600	2.5257	2.5257	3.0784
H5	1.0898	2.1710	1.7600	1.7600		2.5257	3.0784	2.5257
H6	2.1710	1.0898	3.0784	2.5257	2.5257		1.7600	1.7600
H7	2.1710	1.0898	2.5257	2.5257	3.0784	1.7600		1.7600
H8	2.1710	1.0898	2.5257	3.0784	2.5257	1.7600	1.7600

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: MP2/6-31+G**

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	111.181	C1	C2	H7	111.181
C1	C2	H8	111.181	C2	C1	H3	111.181
C2	C1	H4	111.181	C2	C1	H5	111.181
H3	C1	H4	107.709	H3	C1	H5	107.709
H4	C1	H5	107.709	H6	C2	H7	107.709
H6	C2	H8	107.709	H7	C2	H8	107.709

	hartrees
Energy at 0K	-79.540757
Energy at 298.15K
HF Energy	-79.233978
Nuclear repulsion energy	42.162695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3136	2950	0.00
2	A₁'	1495	1406	0.00
3	A₁'	1039	978	0.00
4	A₁"	325i	306i	0.00
5	A₂"	3129	2943	62.58
6	A₂"	1445	1359	1.08
7	E'	3229	3037	51.41
7	E'	3229	3037	51.41
8	E'	1553	1461	11.72
8	E'	1553	1461	11.72
9	E'	924	869	2.06
9	E'	924	869	2.06
10	E"	3210	3019	0.00
10	E"	3210	3019	0.00
11	E"	1536	1445	0.00
11	E"	1536	1445	0.00
12	E"	1200	1129	0.00
12	E"	1200	1129	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	1.012	1.171
H4	-0.876	-0.506	1.171
H5	0.876	-0.506	1.171
H6	0.000	1.012	-1.171
H7	0.876	-0.506	-1.171
H8	-0.876	-0.506	-1.171

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5381	1.0889	1.0889	1.0889	2.1880	2.1880	2.1880
C2	1.5381		2.1880	2.1880	2.1880	1.0889	1.0889	1.0889
H3	1.0889	2.1880		1.7529	1.7529	2.3416	2.9250	2.9250
H4	1.0889	2.1880	1.7529		1.7529	2.9250	2.9250	2.3416
H5	1.0889	2.1880	1.7529	1.7529		2.9250	2.3416	2.9250
H6	2.1880	1.0889	2.3416	2.9250	2.9250		1.7529	1.7529
H7	2.1880	1.0889	2.9250	2.9250	2.3416	1.7529		1.7529
H8	2.1880	1.0889	2.9250	2.3416	2.9250	1.7529	1.7529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.650	C1	C2	H7	111.650
C1	C2	H8	111.650	C2	C1	H3	111.650
C2	C1	H4	111.650	C2	C1	H5	111.650
H3	C1	H4	107.208	H3	C1	H5	107.208
H4	C1	H5	107.208	H6	C2	H7	107.208
H6	C2	H8	107.208	H7	C2	H8	107.208

All results from a given calculation for C2H6 (Ethane)

using model chemistry: MP2/6-31+G**

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)