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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	-79.616809
Energy at 298.15K	-79.622738
HF Energy	-79.241587
Nuclear repulsion energy	42.216235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3099	2936	0.00
2	A_1g	1461	1384	0.00
3	A_1g	1029	975	0.00
4	A_1u	314	297	0.00
5	A_2u	3100	2936	40.91
6	A_2u	1439	1363	0.73
7	E_g	3167	3000	0.00
7	E_g	3167	3000	0.00
8	E_g	1539	1458	0.00
8	E_g	1539	1458	0.00
9	E_g	1246	1180	0.00
9	E_g	1246	1180	0.00
10	E_u	3189	3020	46.76
10	E_u	3189	3020	46.76
11	E_u	1543	1461	6.63
11	E_u	1543	1461	6.63
12	E_u	834	790	3.77
12	E_u	834	790	3.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.765
C2	0.000	0.000	-0.765
H3	0.000	1.018	1.160
H4	-0.882	-0.509	1.160
H5	0.882	-0.509	1.160
H6	0.000	-1.018	-1.160
H7	-0.882	0.509	-1.160
H8	0.882	0.509	-1.160

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5299	1.0919	1.0919	1.0919	2.1774	2.1774	2.1774
C2	1.5299		2.1774	2.1774	2.1774	1.0919	1.0919	1.0919
H3	1.0919	2.1774		1.7632	1.7632	3.0865	2.5333	2.5333
H4	1.0919	2.1774	1.7632		1.7632	2.5333	2.5333	3.0865
H5	1.0919	2.1774	1.7632	1.7632		2.5333	3.0865	2.5333
H6	2.1774	1.0919	3.0865	2.5333	2.5333		1.7632	1.7632
H7	2.1774	1.0919	2.5333	2.5333	3.0865	1.7632		1.7632
H8	2.1774	1.0919	2.5333	3.0865	2.5333	1.7632	1.7632

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: CCD/6-31G(2df,p)

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	111.203	C1	C2	H7	111.203
C1	C2	H8	111.203	C2	C1	H3	111.203
C2	C1	H4	111.203	C2	C1	H5	111.203
H3	C1	H4	107.686	H3	C1	H5	107.686
H4	C1	H5	107.685	H6	C2	H7	107.686
H6	C2	H8	107.686	H7	C2	H8	107.685

	hartrees
Energy at 0K	-79.612327
Energy at 298.15K
HF Energy	-79.236675
Nuclear repulsion energy	42.053507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3112	2948	0.00
2	A₁'	1479	1401	0.00
3	A₁'	1028	974	0.00
4	A₁"	305i	289i	0.00
5	A₂"	3106	2942	42.23
6	A₂"	1438	1362	0.37
7	E'	3194	3025	39.81
7	E'	3194	3025	39.81
8	E'	1548	1466	7.81
8	E'	1548	1466	7.81
9	E'	912	864	3.05
9	E'	912	864	3.05
10	E"	3175	3007	0.00
10	E"	3175	3007	0.00
11	E"	1538	1457	0.00
11	E"	1538	1457	0.00
12	E"	1199	1136	0.00
12	E"	1199	1136	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.772
C2	0.000	0.000	-0.772
H3	0.000	1.014	1.174
H4	-0.878	-0.507	1.174
H5	0.878	-0.507	1.174
H6	0.000	1.014	-1.174
H7	0.878	-0.507	-1.174
H8	-0.878	-0.507	-1.174

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5435	1.0909	1.0909	1.0909	2.1943	2.1943	2.1943
C2	1.5435		2.1943	2.1943	2.1943	1.0909	1.0909	1.0909
H3	1.0909	2.1943		1.7562	1.7562	2.3485	2.9325	2.9325
H4	1.0909	2.1943	1.7562		1.7562	2.9325	2.9325	2.3485
H5	1.0909	2.1943	1.7562	1.7562		2.9325	2.3485	2.9325
H6	2.1943	1.0909	2.3485	2.9325	2.9325		1.7562	1.7562
H7	2.1943	1.0909	2.9325	2.9325	2.3485	1.7562		1.7562
H8	2.1943	1.0909	2.9325	2.3485	2.9325	1.7562	1.7562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.652	C1	C2	H7	111.652
C1	C2	H8	111.652	C2	C1	H3	111.652
C2	C1	H4	111.652	C2	C1	H5	111.652
H3	C1	H4	107.205	H3	C1	H5	107.205
H4	C1	H5	107.205	H6	C2	H7	107.205
H6	C2	H8	107.205	H7	C2	H8	107.205

All results from a given calculation for C2H6 (Ethane)

using model chemistry: CCD/6-31G(2df,p)

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)