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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	-79.577610
Energy at 298.15K	-79.583567
HF Energy	-79.238131
Nuclear repulsion energy	42.273310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3108	2926	0.00
2	A_1g	1489	1402	0.00
3	A_1g	1039	978	0.00
4	A_1u	329	310	0.00
5	A_2u	3106	2924	53.94
6	A_2u	1460	1374	0.07
7	E_g	3175	2989	0.00
7	E_g	3175	2989	0.00
8	E_g	1559	1468	0.00
8	E_g	1559	1468	0.00
9	E_g	1267	1193	0.00
9	E_g	1267	1193	0.00
10	E_u	3196	3009	72.31
10	E_u	3196	3009	72.31
11	E_u	1565	1473	5.14
11	E_u	1565	1473	5.14
12	E_u	843	794	2.43
12	E_u	843	794	2.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.764
C2	0.000	0.000	-0.764
H3	0.000	1.017	1.158
H4	-0.881	-0.509	1.158
H5	0.881	-0.509	1.158
H6	0.000	-1.017	-1.158
H7	-0.881	0.509	-1.158
H8	0.881	0.509	-1.158

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5274	1.0908	1.0908	1.0908	2.1739	2.1739	2.1739
C2	1.5274		2.1739	2.1739	2.1739	1.0908	1.0908	1.0908
H3	1.0908	2.1739		1.7619	1.7619	3.0819	2.5286	2.5286
H4	1.0908	2.1739	1.7619		1.7619	2.5286	2.5286	3.0819
H5	1.0908	2.1739	1.7619	1.7619		2.5286	3.0819	2.5286
H6	2.1739	1.0908	3.0819	2.5286	2.5286		1.7619	1.7619
H7	2.1739	1.0908	2.5286	2.5286	3.0819	1.7619		1.7619
H8	2.1739	1.0908	2.5286	3.0819	2.5286	1.7619	1.7619

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: QCISD/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	111.164	C1	C2	H7	111.164
C1	C2	H8	111.164	C2	C1	H3	111.164
C2	C1	H4	111.164	C2	C1	H5	111.164
H3	C1	H4	107.727	H3	C1	H5	107.727
H4	C1	H5	107.727	H6	C2	H7	107.727
H6	C2	H8	107.727	H7	C2	H8	107.727

	hartrees
Energy at 0K	-79.572655
Energy at 298.15K
HF Energy	-79.233312
Nuclear repulsion energy	42.105588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3120	2937	0.00
2	A₁'	1506	1417	0.00
3	A₁'	1035	974	0.00
4	A₁"	322i	303i	0.00
5	A₂"	3112	2929	56.89
6	A₂"	1456	1370	0.01
7	E'	3200	3013	63.30
7	E'	3200	3013	63.30
8	E'	1569	1477	6.01
8	E'	1569	1477	6.01
9	E'	926	872	2.08
9	E'	926	872	2.08
10	E"	3181	2994	0.00
10	E"	3181	2994	0.00
11	E"	1556	1464	0.00
11	E"	1556	1464	0.00
12	E"	1210	1140	0.00
12	E"	1210	1140	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.770
C2	0.000	0.000	-0.770
H3	0.000	1.013	1.173
H4	-0.877	-0.507	1.173
H5	0.877	-0.507	1.173
H6	0.000	1.013	-1.173
H7	0.877	-0.507	-1.173
H8	-0.877	-0.507	-1.173

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5408	1.0900	1.0900	1.0900	2.1912	2.1912	2.1912
C2	1.5408		2.1912	2.1912	2.1912	1.0900	1.0900	1.0900
H3	1.0900	2.1912		1.7548	1.7548	2.3450	2.9289	2.9289
H4	1.0900	2.1912	1.7548		1.7548	2.9289	2.9289	2.3450
H5	1.0900	2.1912	1.7548	1.7548		2.9289	2.3450	2.9289
H6	2.1912	1.0900	2.3450	2.9289	2.9289		1.7548	1.7548
H7	2.1912	1.0900	2.9289	2.9289	2.3450	1.7548		1.7548
H8	2.1912	1.0900	2.9289	2.3450	2.9289	1.7548	1.7548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.647	C1	C2	H7	111.647
C1	C2	H8	111.647	C2	C1	H3	111.647
C2	C1	H4	111.647	C2	C1	H5	111.647
H3	C1	H4	107.210	H3	C1	H5	107.210
H4	C1	H5	107.210	H6	C2	H7	107.210
H6	C2	H8	107.210	H7	C2	H8	107.210

All results from a given calculation for C2H6 (Ethane)

using model chemistry: QCISD/6-31G**

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)