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	hartrees
Energy at 0K	-79.661134
Energy at 298.15K	-79.667057
HF Energy	-79.258544
Nuclear repulsion energy	42.276995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3048	3048	0.00
2	A_1g	1445	1445	0.00
3	A_1g	1023	1023	0.00
4	A_1u	314	314	0.00
5	A_2u	3045	3045	52.24
6	A_2u	1425	1425	0.78
7	E_g	3106	3106	0.00
7	E_g	3106	3106	0.00
8	E_g	1523	1523	0.00
8	E_g	1523	1523	0.00
9	E_g	1236	1236	0.00
9	E_g	1236	1236	0.00
10	E_u	3129	3129	60.28
10	E_u	3129	3129	60.28
11	E_u	1524	1524	7.80
11	E_u	1524	1524	7.80
12	E_u	831	831	2.58
12	E_u	831	831	2.58

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	1.0907	1.0907	1.0907	2.1739	2.1739	2.1739
C2	1.5271		2.1739	2.1739	2.1739	1.0907	1.0907	1.0907
H3	1.0907	2.1739		1.7614	1.7614	3.0821	2.5292	2.5292
H4	1.0907	2.1739	1.7614		1.7614	2.5292	2.5292	3.0821
H5	1.0907	2.1739	1.7614	1.7614		2.5292	3.0821	2.5292
H6	2.1739	1.0907	3.0821	2.5292	2.5292		1.7614	1.7614
H7	2.1739	1.0907	2.5292	2.5292	3.0821	1.7614		1.7614
H8	2.1739	1.0907	2.5292	3.0821	2.5292	1.7614	1.7614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.195	C1	C2	H7	111.195
C1	C2	H8	111.195	C2	C1	H3	111.195
C2	C1	H4	111.195	C2	C1	H5	111.195
H3	C1	H4	107.694	H3	C1	H5	107.694
H4	C1	H5	107.694	H6	C2	H7	107.694
H6	C2	H8	107.694	H7	C2	H8	107.694

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: QCISD/6-311+G(3df,2pd)

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/6-311+G(3df,2pd)

States and conformations

All results from a given calculation for C₂H₆ (Ethane)