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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	-79.585390
Energy at 298.15K	-79.591353
HF Energy	-79.238734
Nuclear repulsion energy	42.352458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3132	2918	0.00
2	A_1g	1490	1388	0.00
3	A_1g	1044	973	0.00
4	A_1u	331	308	0.00
5	A_2u	3129	2915	59.40
6	A_2u	1461	1361	1.00
7	E_g	3201	2982	0.00
7	E_g	3201	2982	0.00
8	E_g	1554	1447	0.00
8	E_g	1554	1447	0.00
9	E_g	1267	1180	0.00
9	E_g	1267	1180	0.00
10	E_u	3222	3002	68.39
10	E_u	3222	3002	68.39
11	E_u	1557	1451	8.99
11	E_u	1557	1451	8.99
12	E_u	845	788	2.19
12	E_u	845	788	2.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.763
C2	0.000	0.000	-0.763
H3	0.000	1.015	1.155
H4	-0.879	-0.508	1.155
H5	0.879	-0.508	1.155
H6	0.000	-1.015	-1.155
H7	-0.879	0.508	-1.155
H8	0.879	0.508	-1.155

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5255	1.0883	1.0883	1.0883	2.1698	2.1698	2.1698
C2	1.5255		2.1698	2.1698	2.1698	1.0883	1.0883	1.0883
H3	1.0883	2.1698		1.7584	1.7584	3.0753	2.5231	2.5231
H4	1.0883	2.1698	1.7584		1.7584	2.5231	2.5231	3.0753
H5	1.0883	2.1698	1.7584	1.7584		2.5231	3.0753	2.5231
H6	2.1698	1.0883	3.0753	2.5231	2.5231		1.7584	1.7584
H7	2.1698	1.0883	2.5231	2.5231	3.0753	1.7584		1.7584
H8	2.1698	1.0883	2.5231	3.0753	2.5231	1.7584	1.7584

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: MP3=FULL/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	111.121	C1	C2	H7	111.121
C1	C2	H8	111.121	C2	C1	H3	111.121
C2	C1	H4	111.121	C2	C1	H5	111.121
H3	C1	H4	107.773	H3	C1	H5	107.773
H4	C1	H5	107.773	H6	C2	H7	107.773
H6	C2	H8	107.773	H7	C2	H8	107.773

	hartrees
Energy at 0K	-79.580478
Energy at 298.15K
HF Energy	-79.234014
Nuclear repulsion energy	42.187713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3145	2929	0.00
2	A₁'	1507	1404	0.00
3	A₁'	1041	969	0.00
4	A₁"	321i	299i	0.00
5	A₂"	3136	2922	64.68
6	A₂"	1457	1357	0.74
7	E'	3228	3007	59.18
7	E'	3227	3007	59.18
8	E'	1561	1454	10.73
8	E'	1561	1454	10.73
9	E'	926	863	1.74
9	E'	926	863	1.74
10	E"	3208	2989	0.00
10	E"	3208	2989	0.00
11	E"	1543	1437	0.00
11	E"	1543	1437	0.00
12	E"	1208	1126	0.00
12	E"	1208	1126	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	1.011	1.169
H4	-0.876	-0.506	1.169
H5	0.876	-0.506	1.169
H6	0.000	1.011	-1.169
H7	0.876	-0.506	-1.169
H8	-0.876	-0.506	-1.169

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5381	1.0875	1.0875	1.0875	2.1860	2.1860	2.1860
C2	1.5381		2.1860	2.1860	2.1860	1.0875	1.0875	1.0875
H3	1.0875	2.1860		1.7517	1.7517	2.3379	2.9213	2.9213
H4	1.0875	2.1860	1.7517		1.7517	2.9213	2.9213	2.3379
H5	1.0875	2.1860	1.7517	1.7517		2.9213	2.3379	2.9213
H6	2.1860	1.0875	2.3379	2.9213	2.9213		1.7517	1.7517
H7	2.1860	1.0875	2.9213	2.9213	2.3379	1.7517		1.7517
H8	2.1860	1.0875	2.9213	2.3379	2.9213	1.7517	1.7517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.573	C1	C2	H7	111.573
C1	C2	H8	111.573	C2	C1	H3	111.573
C2	C1	H4	111.573	C2	C1	H5	111.573
H3	C1	H4	107.290	H3	C1	H5	107.290
H4	C1	H5	107.290	H6	C2	H7	107.290
H6	C2	H8	107.290	H7	C2	H8	107.290

All results from a given calculation for C2H6 (Ethane)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)