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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	-79.400419
Energy at 298.15K	-79.406381
HF Energy	-79.196687
Nuclear repulsion energy	41.919489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3072	2873	0.00
2	A_1g	1504	1407	0.00
3	A_1g	1026	960	0.00
4	A_1u	317	297	0.00
5	A_2u	3064	2865	56.43
6	A_2u	1500	1403	3.34
7	E_g	3124	2921	0.00
7	E_g	3124	2921	0.00
8	E_g	1575	1473	0.00
8	E_g	1575	1473	0.00
9	E_g	1292	1208	0.00
9	E_g	1292	1208	0.00
10	E_u	3148	2944	79.90
10	E_u	3148	2944	79.90
11	E_u	1580	1478	9.05
11	E_u	1580	1478	9.05
12	E_u	866	810	4.57
12	E_u	866	810	4.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.772
C2	0.000	0.000	-0.772
H3	0.000	1.025	1.167
H4	-0.887	-0.512	1.167
H5	0.887	-0.512	1.167
H6	0.000	-1.025	-1.167
H7	-0.887	0.512	-1.167
H8	0.887	0.512	-1.167

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5434	1.0984	1.0984	1.0984	2.1931	2.1931	2.1931
C2	1.5434		2.1931	2.1931	2.1931	1.0984	1.0984	1.0984
H3	1.0984	2.1931		1.7748	1.7748	3.1064	2.5495	2.5495
H4	1.0984	2.1931	1.7748		1.7748	2.5495	2.5495	3.1064
H5	1.0984	2.1931	1.7748	1.7748		2.5495	3.1064	2.5495
H6	2.1931	1.0984	3.1064	2.5495	2.5495		1.7748	1.7748
H7	2.1931	1.0984	2.5495	2.5495	3.1064	1.7748		1.7748
H8	2.1931	1.0984	2.5495	3.1064	2.5495	1.7748	1.7748

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: CID/6-31G

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	111.107	C1	C2	H7	111.107
C1	C2	H8	111.107	C2	C1	H3	111.107
C2	C1	H4	111.107	C2	C1	H5	111.107
H3	C1	H4	107.788	H3	C1	H5	107.788
H4	C1	H5	107.788	H6	C2	H7	107.788
H6	C2	H8	107.788	H7	C2	H8	107.788

	hartrees
Energy at 0K	-79.395750
Energy at 298.15K
HF Energy	-79.192267
Nuclear repulsion energy	41.767989

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3083	2883	0.00
2	A₁'	1525	1426	0.00
3	A₁'	1017	951	0.00
4	A₁"	310i	290i	0.00
5	A₂"	3068	2869	60.21
6	A₂"	1496	1399	3.12
7	E'	3151	2947	69.79
7	E'	3151	2947	69.79
8	E'	1586	1483	10.36
8	E'	1586	1483	10.36
9	E'	949	888	4.58
9	E'	949	888	4.58
10	E"	3129	2926	0.00
10	E"	3129	2926	0.00
11	E"	1570	1469	0.00
11	E"	1570	1469	0.00
12	E"	1237	1157	0.00
12	E"	1237	1157	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.778
C2	0.000	0.000	-0.778
H3	0.000	1.021	1.181
H4	-0.884	-0.511	1.181
H5	0.884	-0.511	1.181
H6	0.000	1.021	-1.181
H7	0.884	-0.511	-1.181
H8	-0.884	-0.511	-1.181

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5558	1.0977	1.0977	1.0977	2.2089	2.2089	2.2089
C2	1.5558		2.2089	2.2089	2.2089	1.0977	1.0977	1.0977
H3	1.0977	2.2089		1.7685	1.7685	2.3617	2.9505	2.9505
H4	1.0977	2.2089	1.7685		1.7685	2.9505	2.9505	2.3617
H5	1.0977	2.2089	1.7685	1.7685		2.9505	2.3617	2.9505
H6	2.2089	1.0977	2.3617	2.9505	2.9505		1.7685	1.7685
H7	2.2089	1.0977	2.9505	2.9505	2.3617	1.7685		1.7685
H8	2.2089	1.0977	2.9505	2.3617	2.9505	1.7685	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.538	C1	C2	H7	111.538
C1	C2	H8	111.538	C2	C1	H3	111.538
C2	C1	H4	111.538	C2	C1	H5	111.538
H3	C1	H4	107.328	H3	C1	H5	107.328
H4	C1	H5	107.328	H6	C2	H7	107.328
H6	C2	H8	107.328	H7	C2	H8	107.328

All results from a given calculation for C2H6 (Ethane)

using model chemistry: CID/6-31G

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)