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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	-78.997227
Energy at 298.15K	-79.003187
HF Energy	-78.793383
Nuclear repulsion energy	41.893447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3083	2902	0.00
2	A_1g	1500	1412	0.00
3	A_1g	971	914	0.00
4	A_1u	315	296	0.00
5	A_2u	3078	2897	41.88
6	A_2u	1504	1416	4.54
7	E_g	3127	2944	0.00
7	E_g	3127	2944	0.00
8	E_g	1603	1509	0.00
8	E_g	1603	1509	0.00
9	E_g	1293	1217	0.00
9	E_g	1293	1217	0.00
10	E_u	3151	2966	59.15
10	E_u	3151	2966	59.15
11	E_u	1606	1511	8.68
11	E_u	1606	1511	8.68
12	E_u	874	823	5.84
12	E_u	874	823	5.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.776
C2	0.000	0.000	-0.776
H3	0.000	1.025	1.164
H4	-0.887	-0.512	1.164
H5	0.887	-0.512	1.164
H6	0.000	-1.025	-1.164
H7	-0.887	0.512	-1.164
H8	0.887	0.512	-1.164

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5529	1.0953	1.0953	1.0953	2.1941	2.1941	2.1941
C2	1.5529		2.1941	2.1941	2.1941	1.0953	1.0953	1.0953
H3	1.0953	2.1941		1.7745	1.7745	3.1009	2.5429	2.5429
H4	1.0953	2.1941	1.7745		1.7745	2.5429	2.5429	3.1009
H5	1.0953	2.1941	1.7745	1.7745		2.5429	3.1009	2.5429
H6	2.1941	1.0953	3.1009	2.5429	2.5429		1.7745	1.7745
H7	2.1941	1.0953	2.5429	2.5429	3.1009	1.7745		1.7745
H8	2.1941	1.0953	2.5429	3.1009	2.5429	1.7745	1.7745

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: CISD/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	110.706	C1	C2	H7	110.706
C1	C2	H8	110.706	C2	C1	H3	110.706
C2	C1	H4	110.706	C2	C1	H5	110.706
H3	C1	H4	108.208	H3	C1	H5	108.208
H4	C1	H5	108.208	H6	C2	H7	108.208
H6	C2	H8	108.208	H7	C2	H8	108.208

	hartrees
Energy at 0K	-78.992656
Energy at 298.15K
HF Energy	-78.788975
Nuclear repulsion energy	41.716863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3095	2913	0.00
2	A₁'	1521	1432	0.00
3	A₁'	958	902	0.00
4	A₁"	306i	288i	0.00
5	A₂"	3083	2902	44.52
6	A₂"	1500	1412	4.00
7	E'	3156	2971	52.09
7	E'	3156	2971	52.09
8	E'	1614	1519	10.20
8	E'	1614	1519	10.20
9	E'	954	898	5.60
9	E'	954	898	5.60
10	E"	3134	2950	0.00
10	E"	3134	2950	0.00
11	E"	1600	1506	0.00
11	E"	1600	1506	0.00
12	E"	1240	1167	0.00
12	E"	1240	1167	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.784
C2	0.000	0.000	-0.784
H3	0.000	1.021	1.178
H4	-0.884	-0.510	1.178
H5	0.884	-0.510	1.178
H6	0.000	1.021	-1.178
H7	0.884	-0.510	-1.178
H8	-0.884	-0.510	-1.178

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5678	1.0945	1.0945	1.0945	2.2118	2.2118	2.2118
C2	1.5678		2.2118	2.2118	2.2118	1.0945	1.0945	1.0945
H3	1.0945	2.2118		1.7684	1.7684	2.3564	2.9462	2.9462
H4	1.0945	2.2118	1.7684		1.7684	2.9462	2.9462	2.3564
H5	1.0945	2.2118	1.7684	1.7684		2.9462	2.3564	2.9462
H6	2.2118	1.0945	2.3564	2.9462	2.9462		1.7684	1.7684
H7	2.2118	1.0945	2.9462	2.9462	2.3564	1.7684		1.7684
H8	2.2118	1.0945	2.9462	2.3564	2.9462	1.7684	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.117	C1	C2	H7	111.117
C1	C2	H8	111.117	C2	C1	H3	111.117
C2	C1	H4	111.117	C2	C1	H5	111.117
H3	C1	H4	107.777	H3	C1	H5	107.777
H4	C1	H5	107.777	H6	C2	H7	107.777
H6	C2	H8	107.777	H7	C2	H8	107.777

All results from a given calculation for C2H6 (Ethane)

using model chemistry: CISD/3-21G

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)