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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	-79.574750
Energy at 298.15K	-79.580682
HF Energy	-79.234283
Nuclear repulsion energy	41.882227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3063	2902	0.00
2	A_1g	1438	1362	0.00
3	A_1g	1033	978	0.00
4	A_1u	326	309	0.00
5	A_2u	3058	2896	56.88
6	A_2u	1405	1331	0.00
7	E_g	3129	2964	0.00
7	E_g	3129	2964	0.00
8	E_g	1501	1422	0.00
8	E_g	1501	1422	0.00
9	E_g	1226	1161	0.00
9	E_g	1226	1161	0.00
10	E_u	3150	2984	64.80
10	E_u	3150	2984	64.80
11	E_u	1504	1425	6.20
11	E_u	1504	1425	6.20
12	E_u	823	779	2.59
12	E_u	823	779	2.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.767
C2	0.000	0.000	-0.767
H3	0.000	1.030	1.167
H4	-0.892	-0.515	1.167
H5	0.892	-0.515	1.167
H6	0.000	-1.030	-1.167
H7	-0.892	0.515	-1.167
H8	0.892	0.515	-1.167

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5339	1.1053	1.1053	1.1053	2.1914	2.1914	2.1914
C2	1.5339		2.1914	2.1914	2.1914	1.1053	1.1053	1.1053
H3	1.1053	2.1914		1.7845	1.7845	3.1136	2.5515	2.5515
H4	1.1053	2.1914	1.7845		1.7845	2.5515	2.5515	3.1136
H5	1.1053	2.1914	1.7845	1.7845		2.5515	3.1136	2.5515
H6	2.1914	1.1053	3.1136	2.5515	2.5515		1.7845	1.7845
H7	2.1914	1.1053	2.5515	2.5515	3.1136	1.7845		1.7845
H8	2.1914	1.1053	2.5515	3.1136	2.5515	1.7845	1.7845

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: CCSD/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	111.225	C1	C2	H7	111.225
C1	C2	H8	111.225	C2	C1	H3	111.225
C2	C1	H4	111.225	C2	C1	H5	111.225
H3	C1	H4	107.662	H3	C1	H5	107.662
H4	C1	H5	107.662	H6	C2	H7	107.662
H6	C2	H8	107.662	H7	C2	H8	107.662

	hartrees
Energy at 0K	-79.569777
Energy at 298.15K
HF Energy	-79.229030
Nuclear repulsion energy	41.713381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3074	2912	0.00
2	A₁'	1449	1373	0.00
3	A₁'	1029	975	0.00
4	A₁"	318i	301i	0.00
5	A₂"	3063	2901	59.30
6	A₂"	1401	1328	0.03
7	E'	3153	2987	54.12
7	E'	3153	2987	54.12
8	E'	1506	1427	7.91
8	E'	1506	1427	7.91
9	E'	895	848	2.11
9	E'	895	848	2.11
10	E"	3133	2968	0.00
10	E"	3133	2968	0.00
11	E"	1497	1419	0.00
11	E"	1497	1419	0.00
12	E"	1174	1112	0.00
12	E"	1174	1112	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.774
C2	0.000	0.000	-0.774
H3	0.000	1.026	1.183
H4	-0.888	-0.513	1.183
H5	0.888	-0.513	1.183
H6	0.000	1.026	-1.183
H7	0.888	-0.513	-1.183
H8	-0.888	-0.513	-1.183

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5475	1.1044	1.1044	1.1044	2.2092	2.2092	2.2092
C2	1.5475		2.2092	2.2092	2.2092	1.1044	1.1044	1.1044
H3	1.1044	2.2092		1.7770	1.7770	2.3655	2.9586	2.9586
H4	1.1044	2.2092	1.7770		1.7770	2.9586	2.9586	2.3655
H5	1.1044	2.2092	1.7770	1.7770		2.9586	2.3655	2.9586
H6	2.2092	1.1044	2.3655	2.9586	2.9586		1.7770	1.7770
H7	2.2092	1.1044	2.9586	2.9586	2.3655	1.7770		1.7770
H8	2.2092	1.1044	2.9586	2.3655	2.9586	1.7770	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.735	C1	C2	H7	111.735
C1	C2	H8	111.735	C2	C1	H3	111.735
C2	C1	H4	111.735	C2	C1	H5	111.735
H3	C1	H4	107.116	H3	C1	H5	107.116
H4	C1	H5	107.116	H6	C2	H7	107.116
H6	C2	H8	107.116	H7	C2	H8	107.116

All results from a given calculation for C2H6 (Ethane)

using model chemistry: CCSD/cc-pVDZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)