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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	-79.610283
Energy at 298.15K	-79.616229
HF Energy	-79.257528
Nuclear repulsion energy	42.240986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3066	2928	0.00
2	A_1g	1464	1399	0.00
3	A_1g	1020	974	0.00
4	A_1u	325	310	0.00
5	A_2u	3063	2926	57.58
6	A_2u	1438	1373	0.29
7	E_g	3123	2983	0.00
7	E_g	3123	2983	0.00
8	E_g	1521	1453	0.00
8	E_g	1521	1453	0.00
9	E_g	1249	1193	0.00
9	E_g	1249	1193	0.00
10	E_u	3146	3005	74.02
10	E_u	3146	3005	74.02
11	E_u	1525	1457	7.14
11	E_u	1525	1457	7.14
12	E_u	835	797	1.59
12	E_u	835	797	1.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.764
C2	0.000	0.000	-0.764
H3	0.000	1.019	1.158
H4	-0.882	-0.509	1.158
H5	0.882	-0.509	1.158
H6	0.000	-1.019	-1.158
H7	-0.882	0.509	-1.158
H8	0.882	0.509	-1.158

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5278	1.0921	1.0921	1.0921	2.1750	2.1750	2.1750
C2	1.5278		2.1750	2.1750	2.1750	1.0921	1.0921	1.0921
H3	1.0921	2.1750		1.7642	1.7642	3.0843	2.5299	2.5299
H4	1.0921	2.1750	1.7642		1.7642	2.5299	2.5299	3.0843
H5	1.0921	2.1750	1.7642	1.7642		2.5299	3.0843	2.5299
H6	2.1750	1.0921	3.0843	2.5299	2.5299		1.7642	1.7642
H7	2.1750	1.0921	2.5299	2.5299	3.0843	1.7642		1.7642
H8	2.1750	1.0921	2.5299	3.0843	2.5299	1.7642	1.7642

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: QCISD/TZVP

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	111.147	C1	C2	H7	111.147
C1	C2	H8	111.147	C2	C1	H3	111.147
C2	C1	H4	111.147	C2	C1	H5	111.147
H3	C1	H4	107.745	H3	C1	H5	107.745
H4	C1	H5	107.745	H6	C2	H7	107.745
H6	C2	H8	107.745	H7	C2	H8	107.745

	hartrees
Energy at 0K	-79.605428
Energy at 298.15K
HF Energy	-79.252734
Nuclear repulsion energy	42.074167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3078	2940	0.00
2	A₁'	1478	1412	0.00
3	A₁'	1016	970	0.00
4	A₁"	319i	305i	0.00
5	A₂"	3069	2932	63.55
6	A₂"	1431	1367	0.35
7	E'	3151	3010	63.66
7	E'	3151	3010	63.66
8	E'	1531	1463	9.22
8	E'	1531	1463	9.22
9	E'	911	870	1.29
9	E'	911	870	1.29
10	E"	3130	2990	0.00
10	E"	3130	2990	0.00
11	E"	1503	1436	0.00
11	E"	1503	1436	0.00
12	E"	1189	1135	0.00
12	E"	1189	1135	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.771
C2	0.000	0.000	-0.771
H3	0.000	1.015	1.172
H4	-0.879	-0.507	1.172
H5	0.879	-0.507	1.172
H6	0.000	1.015	-1.172
H7	0.879	-0.507	-1.172
H8	-0.879	-0.507	-1.172

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5415	1.0912	1.0912	1.0912	2.1922	2.1922	2.1922
C2	1.5415		2.1922	2.1922	2.1922	1.0912	1.0912	1.0912
H3	1.0912	2.1922		1.7572	1.7572	2.3450	2.9303	2.9303
H4	1.0912	2.1922	1.7572		1.7572	2.9303	2.9303	2.3450
H5	1.0912	2.1922	1.7572	1.7572		2.9303	2.3450	2.9303
H6	2.1922	1.0912	2.3450	2.9303	2.9303		1.7572	1.7572
H7	2.1922	1.0912	2.9303	2.9303	2.3450	1.7572		1.7572
H8	2.1922	1.0912	2.9303	2.3450	2.9303	1.7572	1.7572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.602	C1	C2	H7	111.602
C1	C2	H8	111.602	C2	C1	H3	111.602
C2	C1	H4	111.602	C2	C1	H5	111.602
H3	C1	H4	107.259	H3	C1	H5	107.259
H4	C1	H5	107.259	H6	C2	H7	107.259
H6	C2	H8	107.259	H7	C2	H8	107.259

All results from a given calculation for C2H6 (Ethane)

using model chemistry: QCISD/TZVP

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)