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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	-14.622678
Energy at 298.15K	-14.628609
HF Energy	-14.438051
Nuclear repulsion energy	26.194225

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	2973	2902	0.00	264.53	0.02	0.03
2	A_1g	1460	1425	0.00	3.02	0.67	0.80
3	A_1g	998	974	0.00	18.46	0.24	0.39
4	A_1u	317	309	0.00	0.00	0.00	0.00
5	A_2u	2965	2894	80.24	0.00	0.02	0.03
6	A_2u	1449	1415	2.56	0.00	0.00	0.00
7	E_g	3056	2982	0.00	136.97	0.75	0.86
7	E_g	3056	2982	0.00	136.97	0.75	0.86
8	E_g	1517	1480	0.00	34.58	0.75	0.86
8	E_g	1517	1480	0.00	34.58	0.75	0.86
9	E_g	1247	1217	0.00	3.89	0.75	0.86
9	E_g	1247	1217	0.00	3.89	0.75	0.86
10	E_u	3081	3007	105.92	0.00	0.00	0.00
10	E_u	3081	3007	105.92	0.00	0.00	0.00
11	E_u	1530	1493	10.44	0.00	0.00	0.00
11	E_u	1530	1493	10.44	0.00	0.00	0.00
12	E_u	822	803	3.35	0.00	0.00	0.00
12	E_u	822	803	3.35	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.781
C2	0.000	0.000	-0.781
H3	0.000	1.030	1.177
H4	-0.892	-0.515	1.177
H5	0.892	-0.515	1.177
H6	0.000	-1.030	-1.177
H7	-0.892	0.515	-1.177
H8	0.892	0.515	-1.177

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5627	1.1032	1.1032	1.1032	2.2123	2.2123	2.2123
C2	1.5627		2.2123	2.2123	2.2123	1.1032	1.1032	1.1032
H3	1.1032	2.2123		1.7840	1.7840	3.1274	2.5686	2.5686
H4	1.1032	2.2123	1.7840		1.7840	2.5686	2.5686	3.1274
H5	1.1032	2.2123	1.7840	1.7840		2.5686	3.1274	2.5686
H6	2.2123	1.1032	3.1274	2.5686	2.5686		1.7840	1.7840
H7	2.2123	1.1032	2.5686	2.5686	3.1274	1.7840		1.7840
H8	2.2123	1.1032	2.5686	3.1274	2.5686	1.7840	1.7840

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: MP2/CEP-121G

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	110.989	C1	C2	H7	110.989
C1	C2	H8	110.989	C2	C1	H3	110.989
C2	C1	H4	110.989	C2	C1	H5	110.989
H3	C1	H4	107.912	H3	C1	H5	107.912
H4	C1	H5	107.912	H6	C2	H7	107.912
H6	C2	H8	107.912	H7	C2	H8	107.912

	hartrees
Energy at 0K	-14.617970
Energy at 298.15K
HF Energy	-14.433749
Nuclear repulsion energy	26.116240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2983	2911	0.00
2	A₁'	1485	1450	0.00
3	A₁'	992	968	0.00
4	A₁"	311i	303i	0.00
5	A₂"	2969	2898	91.85
6	A₂"	1449	1414	2.69
7	E'	3083	3009	93.48
7	E'	3083	3009	93.48
8	E'	1535	1498	12.52
8	E'	1535	1498	12.52
9	E'	911	889	3.84
9	E'	911	889	3.84
10	E"	3059	2986	0.00
10	E"	3059	2986	0.00
11	E"	1504	1467	0.00
11	E"	1504	1467	0.00
12	E"	1185	1157	0.00
12	E"	1185	1157	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.787
C2	0.000	0.000	-0.787
H3	0.000	1.026	1.191
H4	-0.889	-0.513	1.191
H5	0.889	-0.513	1.191
H6	0.000	1.026	-1.191
H7	0.889	-0.513	-1.191
H8	-0.889	-0.513	-1.191

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5746	1.1026	1.1026	1.1026	2.2285	2.2285	2.2285
C2	1.5746		2.2285	2.2285	2.2285	1.1026	1.1026	1.1026
H3	1.1026	2.2285		1.7772	1.7772	2.3818	2.9718	2.9718
H4	1.1026	2.2285	1.7772		1.7772	2.9718	2.9718	2.3818
H5	1.1026	2.2285	1.7772	1.7772		2.9718	2.3818	2.9718
H6	2.2285	1.1026	2.3818	2.9718	2.9718		1.7772	1.7772
H7	2.2285	1.1026	2.9718	2.9718	2.3818	1.7772		1.7772
H8	2.2285	1.1026	2.9718	2.3818	2.9718	1.7772	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.474	C1	C2	H7	111.474
C1	C2	H8	111.474	C2	C1	H3	111.474
C2	C1	H4	111.474	C2	C1	H5	111.474
H3	C1	H4	107.396	H3	C1	H5	107.396
H4	C1	H5	107.396	H6	C2	H7	107.396
H6	C2	H8	107.396	H7	C2	H8	107.396

All results from a given calculation for C2H6 (Ethane)

using model chemistry: MP2/CEP-121G

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)