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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	-79.645455
Energy at 298.15K	-79.651403
HF Energy	-79.257582
Nuclear repulsion energy	42.274584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3068	2907	0.00
2	A_1g	1466	1389	0.00
3	A_1g	1022	968	0.00
4	A_1u	325	308	0.00
5	A_2u	3065	2904	56.63
6	A_2u	1440	1364	0.40
7	E_g	3126	2962	0.00
7	E_g	3126	2962	0.00
8	E_g	1522	1442	0.00
8	E_g	1522	1442	0.00
9	E_g	1250	1185	0.00
9	E_g	1250	1185	0.00
10	E_u	3149	2983	72.23
10	E_u	3149	2983	72.23
11	E_u	1526	1446	7.41
11	E_u	1526	1446	7.41
12	E_u	836	792	1.68
12	E_u	836	792	1.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.763
C2	0.000	0.000	-0.763
H3	0.000	1.018	1.157
H4	-0.881	-0.509	1.157
H5	0.881	-0.509	1.157
H6	0.000	-1.018	-1.157
H7	-0.881	0.509	-1.157
H8	0.881	0.509	-1.157

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5267	1.0911	1.0911	1.0911	2.1734	2.1734	2.1734
C2	1.5267		2.1734	2.1734	2.1734	1.0911	1.0911	1.0911
H3	1.0911	2.1734		1.7626	1.7626	3.0819	2.5281	2.5281
H4	1.0911	2.1734	1.7626		1.7626	2.5281	2.5281	3.0818
H5	1.0911	2.1734	1.7626	1.7626		2.5281	3.0818	2.5281
H6	2.1734	1.0911	3.0819	2.5281	2.5281		1.7626	1.7626
H7	2.1734	1.0911	2.5281	2.5281	3.0818	1.7626		1.7626
H8	2.1734	1.0911	2.5281	3.0818	2.5281	1.7626	1.7626

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: CCSD=FULL/TZVP

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	111.153	C1	C2	H7	111.153
C1	C2	H8	111.153	C2	C1	H3	111.153
C2	C1	H4	111.153	C2	C1	H5	111.153
H3	C1	H4	107.739	H3	C1	H5	107.739
H4	C1	H5	107.739	H6	C2	H7	107.739
H6	C2	H8	107.739	H7	C2	H8	107.739

	hartrees
Energy at 0K	-79.640599
Energy at 298.15K
HF Energy	-79.252788
Nuclear repulsion energy	42.108142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3080	2919	0.00
2	A₁'	1480	1402	0.00
3	A₁'	1018	964	0.00
4	A₁"	319i	302i	0.00
5	A₂"	3071	2910	62.54
6	A₂"	1433	1358	0.47
7	E'	3154	2988	61.97
7	E'	3154	2988	61.98
8	E'	1533	1452	9.54
8	E'	1533	1452	9.54
9	E'	912	864	1.37
9	E'	912	864	1.37
10	E"	3133	2968	0.00
10	E"	3133	2968	0.00
11	E"	1505	1426	0.00
11	E"	1505	1426	0.00
12	E"	1190	1128	0.00
12	E"	1190	1128	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.770
C2	0.000	0.000	-0.770
H3	0.000	1.014	1.172
H4	-0.878	-0.507	1.172
H5	0.878	-0.507	1.172
H6	0.000	1.014	-1.172
H7	0.878	-0.507	-1.172
H8	-0.878	-0.507	-1.172

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5404	1.0902	1.0902	1.0902	2.1905	2.1905	2.1905
C2	1.5404		2.1905	2.1905	2.1905	1.0902	1.0902	1.0902
H3	1.0902	2.1905		1.7556	1.7556	2.3433	2.9281	2.9281
H4	1.0902	2.1905	1.7556		1.7556	2.9281	2.9281	2.3433
H5	1.0902	2.1905	1.7556	1.7556		2.9281	2.3433	2.9281
H6	2.1905	1.0902	2.3433	2.9281	2.9281		1.7556	1.7556
H7	2.1905	1.0902	2.9281	2.9281	2.3433	1.7556		1.7556
H8	2.1905	1.0902	2.9281	2.3433	2.9281	1.7556	1.7556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.608	C1	C2	H7	111.608
C1	C2	H8	111.608	C2	C1	H3	111.608
C2	C1	H4	111.608	C2	C1	H5	111.608
H3	C1	H4	107.253	H3	C1	H5	107.253
H4	C1	H5	107.253	H6	C2	H7	107.253
H6	C2	H8	107.253	H7	C2	H8	107.253

All results from a given calculation for C2H6 (Ethane)

using model chemistry: CCSD=FULL/TZVP

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)