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	hartrees
Energy at 0K	-79.664811
Energy at 298.15K	-79.670731
HF Energy	-79.260357
Nuclear repulsion energy	42.280837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3058	3058	0.00
2	A_1g	1447	1447	0.00
3	A_1g	1023	1023	0.00
4	A_1u	311	311	0.00
5	A_2u	3059	3059	50.89
6	A_2u	1428	1428	0.85
7	E_g	3119	3119	0.00
7	E_g	3119	3119	0.00
8	E_g	1528	1528	0.00
8	E_g	1528	1528	0.00
9	E_g	1240	1240	0.00
9	E_g	1240	1240	0.00
10	E_u	3142	3142	56.26
10	E_u	3142	3142	56.25
11	E_u	1530	1530	8.00
11	E_u	1530	1530	8.00
12	E_u	832	832	2.68
12	E_u	832	832	2.68

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	-0.508	1.158
H5	0.881	-0.508	1.158
H6	0.000	-1.017	-1.158
H7	-0.881	0.508	-1.158
H8	0.881	0.508	-1.158

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5271	1.0906	1.0906	1.0906	2.1736	2.1736	2.1736
C2	1.5271		2.1736	2.1736	2.1736	1.0906	1.0906	1.0906
H3	1.0906	2.1736		1.7613	1.7613	3.0816	2.5286	2.5286
H4	1.0906	2.1736	1.7613		1.7613	2.5286	2.5286	3.0816
H5	1.0906	2.1736	1.7613	1.7613		2.5286	3.0816	2.5286
H6	2.1736	1.0906	3.0816	2.5286	2.5286		1.7613	1.7613
H7	2.1736	1.0906	2.5286	2.5286	3.0816	1.7613		1.7613
H8	2.1736	1.0906	2.5286	3.0816	2.5286	1.7613	1.7613

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	107.709	H3	C1	H5	107.709
H4	C1	H5	107.710	H6	C2	H7	107.709
H6	C2	H8	107.709	H7	C2	H8	107.710

All results from a given calculation for C₂H₆ (Ethane)

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

States and conformations

All results from a given calculation for C₂H₆ (Ethane)