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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	-78.414269
Energy at 298.15K	-78.420148
HF Energy	-78.304531
Nuclear repulsion energy	41.699680

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	3378	3003	0.00	66.61	0.03	0.05
2	A_1g	1644	1462	0.00	7.77	0.74	0.85
3	A_1g	1126	1001	0.00	8.00	0.37	0.54
4	A_1u	304	270	0.00	0.00	0.00	0.00
5	A_2u	3379	3004	6.91	0.00	0.00	0.00
6	A_2u	1608	1430	1.15	0.00	0.00	0.00
7	E_g	3552	3157	0.00	47.12	0.75	0.86
7	E_g	3552	3157	0.00	47.12	0.75	0.86
8	E_g	1733	1540	0.00	31.20	0.75	0.86
8	E_g	1733	1540	0.00	31.20	0.75	0.86
9	E_g	1374	1221	0.00	5.49	0.75	0.86
9	E_g	1374	1221	0.00	5.49	0.75	0.86
10	E_u	3563	3168	6.99	0.00	0.00	0.00
10	E_u	3563	3168	6.99	0.00	0.00	0.00
11	E_u	1748	1554	1.98	0.00	0.00	0.00
11	E_u	1748	1554	1.98	0.00	0.00	0.00
12	E_u	921	819	3.36	0.00	0.00	0.00
12	E_u	921	819	3.36	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.777
C2	0.000	0.000	-0.777
H3	0.000	1.032	1.168
H4	-0.893	-0.516	1.168
H5	0.893	-0.516	1.168
H6	0.000	-1.032	-1.168
H7	-0.893	0.516	-1.168
H8	0.893	0.516	-1.168

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5550	1.1031	1.1031	1.1031	2.2024	2.2024	2.2024
C2	1.5550		2.2024	2.2024	2.2024	1.1031	1.1031	1.1031
H3	1.1031	2.2024		1.7867	1.7867	3.1173	2.5544	2.5544
H4	1.1031	2.2024	1.7867		1.7867	2.5544	2.5544	3.1173
H5	1.1031	2.2024	1.7867	1.7867		2.5544	3.1173	2.5544
H6	2.2024	1.1031	3.1173	2.5544	2.5544		1.7867	1.7867
H7	2.2024	1.1031	2.5544	2.5544	3.1173	1.7867		1.7867
H8	2.2024	1.1031	2.5544	3.1173	2.5544	1.7867	1.7867

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: MP2=FULL/STO-3G

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	110.757	C1	C2	H7	110.757
C1	C2	H8	110.757	C2	C1	H3	110.757
C2	C1	H4	110.757	C2	C1	H5	110.757
H3	C1	H4	108.155	H3	C1	H5	108.155
H4	C1	H5	108.155	H6	C2	H7	108.155
H6	C2	H8	108.155	H7	C2	H8	108.155

	hartrees
Energy at 0K	-78.409936
Energy at 298.15K
HF Energy	-78.299936
Nuclear repulsion energy	41.564805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3386	3010	0.00
2	A₁'	1659	1475	0.00
3	A₁'	1132	1007	0.00
4	A₁"	296i	263i	0.00
5	A₂"	3381	3006	8.01
6	A₂"	1612	1433	1.40
7	E'	3562	3166	5.64
7	E'	3562	3166	5.64
8	E'	1746	1552	3.03
8	E'	1746	1552	3.03
9	E'	1000	889	1.84
9	E'	1000	889	1.84
10	E"	3557	3162	0.00
10	E"	3557	3162	0.00
11	E"	1742	1549	0.00
11	E"	1742	1549	0.00
12	E"	1333	1185	0.00
12	E"	1333	1185	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	1.028	1.181
H4	-0.890	-0.514	1.181
H5	0.890	-0.514	1.181
H6	0.000	1.028	-1.181
H7	0.890	-0.514	-1.181
H8	-0.890	-0.514	-1.181

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5659	1.1026	1.1026	1.1026	2.2169	2.2169	2.2169
C2	1.5659		2.2169	2.2169	2.2169	1.1026	1.1026	1.1026
H3	1.1026	2.2169		1.7809	1.7809	2.3623	2.9584	2.9584
H4	1.1026	2.2169	1.7809		1.7809	2.9584	2.9584	2.3623
H5	1.1026	2.2169	1.7809	1.7809		2.9584	2.3623	2.9584
H6	2.2169	1.1026	2.3623	2.9584	2.9584		1.7809	1.7809
H7	2.2169	1.1026	2.9584	2.9584	2.3623	1.7809		1.7809
H8	2.2169	1.1026	2.9584	2.3623	2.9584	1.7809	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.171	C1	C2	H7	111.171
C1	C2	H8	111.171	C2	C1	H3	111.171
C2	C1	H4	111.171	C2	C1	H5	111.171
H3	C1	H4	107.719	H3	C1	H5	107.719
H4	C1	H5	107.719	H6	C2	H7	107.719
H6	C2	H8	107.719	H7	C2	H8	107.719

All results from a given calculation for C2H6 (Ethane)

using model chemistry: MP2=FULL/STO-3G

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)