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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	-79.579961
Energy at 298.15K	-79.585910
HF Energy	-79.238633
Nuclear repulsion energy	42.237184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3098	2929	0.00
2	A_1g	1482	1401	0.00
3	A_1g	1033	977	0.00
4	A_1u	325	308	0.00
5	A_2u	3094	2925	62.90
6	A_2u	1454	1374	0.53
7	E_g	3162	2989	0.00
7	E_g	3162	2989	0.00
8	E_g	1545	1460	0.00
8	E_g	1545	1460	0.00
9	E_g	1259	1191	0.00
9	E_g	1259	1191	0.00
10	E_u	3183	3009	74.70
10	E_u	3183	3009	74.70
11	E_u	1549	1464	7.97
11	E_u	1549	1464	7.97
12	E_u	840	794	1.92
12	E_u	840	794	1.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.764
C2	0.000	0.000	-0.764
H3	0.000	1.018	1.159
H4	-0.881	-0.509	1.159
H5	0.881	-0.509	1.159
H6	0.000	-1.018	-1.159
H7	-0.881	0.509	-1.159
H8	0.881	0.509	-1.159

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5288	1.0916	1.0916	1.0916	2.1760	2.1760	2.1760
C2	1.5288		2.1760	2.1760	2.1760	1.0916	1.0916	1.0916
H3	1.0916	2.1760		1.7629	1.7629	3.0848	2.5314	2.5314
H4	1.0916	2.1760	1.7629		1.7629	2.5314	2.5314	3.0848
H5	1.0916	2.1760	1.7629	1.7629		2.5314	3.0848	2.5314
H6	2.1760	1.0916	3.0848	2.5314	2.5314		1.7629	1.7629
H7	2.1760	1.0916	2.5314	2.5314	3.0848	1.7629		1.7629
H8	2.1760	1.0916	2.5314	3.0848	2.5314	1.7629	1.7629

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: QCISD/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	111.184	C1	C2	H7	111.184
C1	C2	H8	111.184	C2	C1	H3	111.184
C2	C1	H4	111.184	C2	C1	H5	111.184
H3	C1	H4	107.705	H3	C1	H5	107.705
H4	C1	H5	107.705	H6	C2	H7	107.705
H6	C2	H8	107.705	H7	C2	H8	107.705

	hartrees
Energy at 0K	-79.575112
Energy at 298.15K
HF Energy	-79.233909
Nuclear repulsion energy	42.079922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3110	2940	0.00
2	A₁'	1498	1416	0.00
3	A₁'	1030	974	0.00
4	A₁"	318i	301i	0.00
5	A₂"	3100	2931	68.31
6	A₂"	1449	1370	0.37
7	E'	3189	3015	65.10
7	E'	3189	3015	65.10
8	E'	1552	1468	9.52
8	E'	1552	1468	9.52
9	E'	920	870	1.46
9	E'	920	870	1.46
10	E"	3168	2995	0.00
10	E"	3168	2995	0.00
11	E"	1534	1451	0.00
11	E"	1534	1451	0.00
12	E"	1203	1137	0.00
12	E"	1203	1137	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.771
C2	0.000	0.000	-0.771
H3	0.000	1.014	1.173
H4	-0.878	-0.507	1.173
H5	0.878	-0.507	1.173
H6	0.000	1.014	-1.173
H7	0.878	-0.507	-1.173
H8	-0.878	-0.507	-1.173

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5418	1.0907	1.0907	1.0907	2.1923	2.1923	2.1923
C2	1.5418		2.1923	2.1923	2.1923	1.0907	1.0907	1.0907
H3	1.0907	2.1923		1.7562	1.7562	2.3457	2.9303	2.9303
H4	1.0907	2.1923	1.7562		1.7562	2.9303	2.9303	2.3457
H5	1.0907	2.1923	1.7562	1.7562		2.9303	2.3457	2.9303
H6	2.1923	1.0907	2.3457	2.9303	2.9303		1.7562	1.7562
H7	2.1923	1.0907	2.9303	2.9303	2.3457	1.7562		1.7562
H8	2.1923	1.0907	2.9303	2.3457	2.9303	1.7562	1.7562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.624	C1	C2	H7	111.624
C1	C2	H8	111.624	C2	C1	H3	111.624
C2	C1	H4	111.624	C2	C1	H5	111.624
H3	C1	H4	107.235	H3	C1	H5	107.235
H4	C1	H5	107.235	H6	C2	H7	107.235
H6	C2	H8	107.235	H7	C2	H8	107.235

All results from a given calculation for C2H6 (Ethane)

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

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)