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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	-79.575006
Energy at 298.15K	-79.580937
HF Energy	-79.234269
Nuclear repulsion energy	41.879596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3061	2936	0.00
2	A_1g	1437	1379	0.00
3	A_1g	1032	990	0.00
4	A_1u	327	313	0.00
5	A_2u	3055	2931	57.38
6	A_2u	1405	1348	0.00
7	E_g	3126	2999	0.00
7	E_g	3126	2999	0.00
8	E_g	1501	1440	0.00
8	E_g	1501	1440	0.00
9	E_g	1225	1176	0.00
9	E_g	1225	1176	0.00
10	E_u	3148	3020	65.59
10	E_u	3148	3020	65.59
11	E_u	1504	1442	6.13
11	E_u	1504	1442	6.13
12	E_u	822	789	2.57
12	E_u	822	789	2.57

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		1.5338	1.1054	1.1054	1.1054	2.1915	2.1915	2.1915
C2	1.5338		2.1915	2.1915	2.1915	1.1054	1.1054	1.1054
H3	1.1054	2.1915		1.7847	1.7847	3.1140	2.5518	2.5518
H4	1.1054	2.1915	1.7847		1.7847	2.5518	2.5518	3.1140
H5	1.1054	2.1915	1.7847	1.7847		2.5518	3.1140	2.5518
H6	2.1915	1.1054	3.1140	2.5518	2.5518		1.7847	1.7847
H7	2.1915	1.1054	2.5518	2.5518	3.1140	1.7847		1.7847
H8	2.1915	1.1054	2.5518	3.1140	2.5518	1.7847	1.7847

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: QCISD/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	111.234	C1	C2	H7	111.234
C1	C2	H8	111.234	C2	C1	H3	111.234
C2	C1	H4	111.234	C2	C1	H5	111.234
H3	C1	H4	107.652	H3	C1	H5	107.652
H4	C1	H5	107.652	H6	C2	H7	107.652
H6	C2	H8	107.652	H7	C2	H8	107.652

	hartrees
Energy at 0K	-79.570033
Energy at 298.15K
HF Energy	-79.229016
Nuclear repulsion energy	41.708968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3072	2947	0.00
2	A₁'	1449	1390	0.00
3	A₁'	1028	987	0.00
4	A₁"	318i	305i	0.00
5	A₂"	3060	2936	59.77
6	A₂"	1401	1344	0.04
7	E'	3151	3023	54.81
7	E'	3151	3023	54.81
8	E'	1506	1445	7.83
8	E'	1506	1445	7.83
9	E'	895	858	2.09
9	E'	895	858	2.08
10	E"	3131	3004	0.00
10	E"	3131	3004	0.00
11	E"	1497	1436	0.00
11	E"	1497	1436	0.00
12	E"	1174	1126	0.00
12	E"	1174	1126	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	-0.889	-0.513	1.183
H5	0.889	-0.513	1.183
H6	0.000	1.026	-1.183
H7	0.889	-0.513	-1.183
H8	-0.889	-0.513	-1.183

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5477	1.1046	1.1046	1.1046	2.2094	2.2094	2.2094
C2	1.5477		2.2094	2.2094	2.2094	1.1046	1.1046	1.1046
H3	1.1046	2.2094		1.7771	1.7771	2.3658	2.9589	2.9589
H4	1.1046	2.2094	1.7771		1.7771	2.9589	2.9589	2.3658
H5	1.1046	2.2094	1.7771	1.7771		2.9589	2.3658	2.9589
H6	2.2094	1.1046	2.3658	2.9589	2.9589		1.7771	1.7771
H7	2.2094	1.1046	2.9589	2.9589	2.3658	1.7771		1.7771
H8	2.2094	1.1046	2.9589	2.3658	2.9589	1.7771	1.7771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.737	C1	C2	H7	111.737
C1	C2	H8	111.737	C2	C1	H3	111.737
C2	C1	H4	111.737	C2	C1	H5	111.737
H3	C1	H4	107.114	H3	C1	H5	107.114
H4	C1	H5	107.114	H6	C2	H7	107.114
H6	C2	H8	107.114	H7	C2	H8	107.114

All results from a given calculation for C2H6 (Ethane)

using model chemistry: QCISD/cc-pVDZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)