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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	-79.012034
Energy at 298.15K	-79.017980
HF Energy	-78.793003
Nuclear repulsion energy	41.786928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3041	2957	0.00
2	A_1g	1482	1441	0.00
3	A_1g	961	935	0.00
4	A_1u	313	304	0.00
5	A_2u	3041	2957	39.42
6	A_2u	1487	1446	4.47
7	E_g	3091	3006	0.00
7	E_g	3091	3006	0.00
8	E_g	1585	1542	0.00
8	E_g	1585	1542	0.00
9	E_g	1279	1243	0.00
9	E_g	1279	1243	0.00
10	E_u	3115	3028	57.24
10	E_u	3115	3028	57.24
11	E_u	1588	1544	8.26
11	E_u	1588	1544	8.26
12	E_u	864	840	5.61
12	E_u	864	840	5.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.778
C2	0.000	0.000	-0.778
H3	0.000	1.028	1.166
H4	-0.890	-0.514	1.166
H5	0.890	-0.514	1.166
H6	0.000	-1.028	-1.166
H7	-0.890	0.514	-1.166
H8	0.890	0.514	-1.166

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5560	1.0986	1.0986	1.0986	2.1991	2.1991	2.1991
C2	1.5560		2.1991	2.1991	2.1991	1.0986	1.0986	1.0986
H3	1.0986	2.1991		1.7800	1.7800	3.1089	2.5488	2.5488
H4	1.0986	2.1991	1.7800		1.7800	2.5488	2.5488	3.1089
H5	1.0986	2.1991	1.7800	1.7800		2.5488	3.1089	2.5488
H6	2.1991	1.0986	3.1089	2.5488	2.5488		1.7800	1.7800
H7	2.1991	1.0986	2.5488	2.5488	3.1089	1.7800		1.7800
H8	2.1991	1.0986	2.5488	3.1089	2.5488	1.7800	1.7800

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: CCD/3-21G

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	110.695	C1	C2	H7	110.695
C1	C2	H8	110.695	C2	C1	H3	110.695
C2	C1	H4	110.695	C2	C1	H5	110.695
H3	C1	H4	108.220	H3	C1	H5	108.220
H4	C1	H5	108.220	H6	C2	H7	108.220
H6	C2	H8	108.220	H7	C2	H8	108.220

	hartrees
Energy at 0K	-79.007489
Energy at 298.15K
HF Energy	-78.788580
Nuclear repulsion energy	41.613775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3052	2967	0.00
2	A₁'	1503	1462	0.00
3	A₁'	950	924	0.00
4	A₁"	303i	295i	0.00
5	A₂"	3045	2961	42.02
6	A₂"	1483	1442	4.02
7	E'	3118	3031	50.82
7	E'	3118	3031	50.82
8	E'	1596	1552	9.67
8	E'	1596	1552	9.67
9	E'	945	918	5.37
9	E'	945	918	5.37
10	E"	3097	3011	0.00
10	E"	3097	3011	0.00
11	E"	1582	1538	0.00
11	E"	1582	1538	0.00
12	E"	1223	1189	0.00
12	E"	1223	1189	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.785
C2	0.000	0.000	-0.785
H3	0.000	1.024	1.181
H4	-0.887	-0.512	1.181
H5	0.887	-0.512	1.181
H6	0.000	1.024	-1.181
H7	0.887	-0.512	-1.181
H8	-0.887	-0.512	-1.181

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5704	1.0979	1.0979	1.0979	2.2166	2.2166	2.2166
C2	1.5704		2.2166	2.2166	2.2166	1.0979	1.0979	1.0979
H3	1.0979	2.2166		1.7741	1.7741	2.3611	2.9533	2.9533
H4	1.0979	2.2166	1.7741		1.7741	2.9533	2.9533	2.3611
H5	1.0979	2.2166	1.7741	1.7741		2.9533	2.3611	2.9533
H6	2.2166	1.0979	2.3611	2.9533	2.9533		1.7741	1.7741
H7	2.2166	1.0979	2.9533	2.9533	2.3611	1.7741		1.7741
H8	2.2166	1.0979	2.9533	2.3611	2.9533	1.7741	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.105	C1	C2	H7	111.105
C1	C2	H8	111.105	C2	C1	H3	111.105
C2	C1	H4	111.105	C2	C1	H5	111.105
H3	C1	H4	107.789	H3	C1	H5	107.789
H4	C1	H5	107.789	H6	C2	H7	107.789
H6	C2	H8	107.789	H7	C2	H8	107.789

All results from a given calculation for C2H6 (Ethane)

using model chemistry: CCD/3-21G

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)