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	hartrees
Energy at 0K	-79.666490
Energy at 298.15K	-79.672408
HF Energy	-79.260333
Nuclear repulsion energy	42.269263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3053	3053	0.00
2	A_1g	1445	1445	0.00
3	A_1g	1021	1021	0.00
4	A_1u	311	311	0.00
5	A_2u	3052	3052	52.60
6	A_2u	1426	1426	0.67
7	E_g	3109	3109	0.00
7	E_g	3109	3109	0.00
8	E_g	1526	1526	0.00
8	E_g	1526	1526	0.00
9	E_g	1239	1239	0.00
9	E_g	1239	1239	0.00
10	E_u	3132	3132	59.46
10	E_u	3132	3132	59.47
11	E_u	1528	1528	7.64
11	E_u	831	831	2.56
12	E_u	831	831	2.56
12	E_u	1528	1528	7.64

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		1.5272	1.0910	1.0910	1.0910	2.1741	2.1741	2.1741
C2	1.5272		2.1741	2.1741	2.1741	1.0910	1.0910	1.0910
H3	1.0910	2.1741		1.7621	1.7621	3.0825	2.5292	2.5292
H4	1.0910	2.1741	1.7621		1.7621	2.5292	2.5292	3.0825
H5	1.0910	2.1741	1.7621	1.7621		2.5292	3.0825	2.5292
H6	2.1741	1.0910	3.0825	2.5292	2.5292		1.7621	1.7621
H7	2.1741	1.0910	2.5292	2.5292	3.0825	1.7621		1.7621
H8	2.1741	1.0910	2.5292	3.0825	2.5292	1.7621	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.180	C1	C2	H7	111.180
C1	C2	H8	111.180	C2	C1	H3	111.180
C2	C1	H4	111.180	C2	C1	H5	111.180
H3	C1	H4	107.710	H3	C1	H5	107.710
H4	C1	H5	107.710	H6	C2	H7	107.710
H6	C2	H8	107.710	H7	C2	H8	107.710

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: CCSD/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: CCSD/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)