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	hartrees
Energy at 0K	-79.666965
Energy at 298.15K	-79.672882
HF Energy	-79.260321
Nuclear repulsion energy	42.262504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3050	3050	0.00
2	A_1g	1444	1444	0.00
3	A_1g	1020	1020	0.00
4	A_1u	311	311	0.00
5	A_2u	3049	3049	53.14
6	A_2u	1426	1426	0.63
7	E_g	3106	3106	0.00
7	E_g	3106	3106	0.00
8	E_g	1526	1526	0.00
8	E_g	1526	1526	0.00
9	E_g	1238	1238	0.00
9	E_g	1238	1238	0.00
10	E_u	3129	3129	60.30
10	E_u	3129	3129	60.30
11	E_u	1527	1527	7.54
11	E_u	1527	1527	7.54
12	E_u	830	830	2.52
12	E_u	830	830	2.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.764
C2	0.000	0.000	-0.764
H3	0.000	1.018	1.158
H4	-0.881	-0.509	1.158
H5	0.881	-0.509	1.158
H6	0.000	-1.018	-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	1.0912	1.0912	1.0912	2.1745	2.1745	2.1745
C2	1.5274		2.1745	2.1745	2.1745	1.0912	1.0912	1.0912
H3	1.0912	2.1745		1.7624	1.7624	3.0831	2.5297	2.5297
H4	1.0912	2.1745	1.7624		1.7624	2.5297	2.5297	3.0831
H5	1.0912	2.1745	1.7624	1.7624		2.5297	3.0831	2.5297
H6	2.1745	1.0912	3.0831	2.5297	2.5297		1.7624	1.7624
H7	2.1745	1.0912	2.5297	2.5297	3.0831	1.7624		1.7624
H8	2.1745	1.0912	2.5297	3.0831	2.5297	1.7624	1.7624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.182	C1	C2	H7	111.182
C1	C2	H8	111.182	C2	C1	H3	111.182
C2	C1	H4	111.182	C2	C1	H5	111.182
H3	C1	H4	107.708	H3	C1	H5	107.708
H4	C1	H5	107.708	H6	C2	H7	107.708
H6	C2	H8	107.708	H7	C2	H8	107.708

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: QCISD/daug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C2H6 (Ethane)

using model chemistry: QCISD/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)