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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	-79.579777
Energy at 298.15K	-79.585712
HF Energy	-79.234393
Nuclear repulsion energy	41.919363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3069	3069	0.00
2	A_1g	1440	1440	0.00
3	A_1g	1035	1035	0.00
4	A_1u	327	327	0.00
5	A_2u	3063	3063	56.59
6	A_2u	1407	1407	0.00
7	E_g	3135	3135	0.00
7	E_g	3135	3135	0.00
8	E_g	1503	1503	0.00
8	E_g	1503	1503	0.00
9	E_g	1227	1227	0.00
9	E_g	1227	1227	0.00
10	E_u	3157	3157	64.08
10	E_u	3157	3157	64.08
11	E_u	1506	1506	6.34
11	E_u	1506	1506	6.34
12	E_u	824	824	2.65
12	E_u	824	824	2.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.766
C2	0.000	0.000	-0.766
H3	0.000	1.029	1.166
H4	-0.891	-0.515	1.166
H5	0.891	-0.515	1.166
H6	0.000	-1.029	-1.166
H7	-0.891	0.515	-1.166
H8	0.891	0.515	-1.166

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5326	1.1042	1.1042	1.1042	2.1895	2.1895	2.1895
C2	1.5326		2.1895	2.1895	2.1895	1.1042	1.1042	1.1042
H3	1.1042	2.1895		1.7828	1.7828	3.1110	2.5495	2.5495
H4	1.1042	2.1895	1.7828		1.7828	2.5495	2.5495	3.1110
H5	1.1042	2.1895	1.7828	1.7828		2.5495	3.1110	2.5495
H6	2.1895	1.1042	3.1110	2.5495	2.5495		1.7828	1.7828
H7	2.1895	1.1042	2.5495	2.5495	3.1110	1.7828		1.7828
H8	2.1895	1.1042	2.5495	3.1110	2.5495	1.7828	1.7828

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: CCSD=FULL/cc-pVDZ

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	111.235	C1	C2	H7	111.235
C1	C2	H8	111.235	C2	C1	H3	111.235
C2	C1	H4	111.235	C2	C1	H5	111.235
H3	C1	H4	107.651	H3	C1	H5	107.651
H4	C1	H5	107.651	H6	C2	H7	107.651
H6	C2	H8	107.651	H7	C2	H8	107.651

	hartrees
Energy at 0K	-79.574792
Energy at 298.15K
HF Energy	-79.229141
Nuclear repulsion energy	41.750730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3080	3080	0.00
2	A₁'	1452	1452	0.00
3	A₁'	1031	1031	0.00
4	A₁"	318i	318i	0.00
5	A₂"	3068	3068	59.01
6	A₂"	1403	1403	0.02
7	E'	3160	3160	53.43
7	E'	3160	3160	53.43
8	E'	1509	1509	8.07
8	E'	1509	1509	8.07
9	E'	896	896	2.16
9	E'	896	896	2.16
10	E"	3140	3140	0.00
10	E"	3140	3140	0.00
11	E"	1500	1500	0.00
11	E"	1500	1500	0.00
12	E"	1175	1175	0.00
12	E"	1175	1175	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.773
C2	0.000	0.000	-0.773
H3	0.000	1.025	1.182
H4	-0.888	-0.512	1.182
H5	0.888	-0.512	1.182
H6	0.000	1.025	-1.182
H7	0.888	-0.512	-1.182
H8	-0.888	-0.512	-1.182

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5462	1.1034	1.1034	1.1034	2.2073	2.2073	2.2073
C2	1.5462		2.2073	2.2073	2.2073	1.1034	1.1034	1.1034
H3	1.1034	2.2073		1.7752	1.7752	2.3638	2.9561	2.9561
H4	1.1034	2.2073	1.7752		1.7752	2.9561	2.9561	2.3638
H5	1.1034	2.2073	1.7752	1.7752		2.9561	2.3638	2.9561
H6	2.2073	1.1034	2.3638	2.9561	2.9561		1.7752	1.7752
H7	2.2073	1.1034	2.9561	2.9561	2.3638	1.7752		1.7752
H8	2.2073	1.1034	2.9561	2.3638	2.9561	1.7752	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.746	C1	C2	H7	111.746
C1	C2	H8	111.746	C2	C1	H3	111.746
C2	C1	H4	111.746	C2	C1	H5	111.746
H3	C1	H4	107.104	H3	C1	H5	107.104
H4	C1	H5	107.104	H6	C2	H7	107.104
H6	C2	H8	107.104	H7	C2	H8	107.104

All results from a given calculation for C2H6 (Ethane)

using model chemistry: CCSD=FULL/cc-pVDZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)