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	hartrees
Energy at 0K	-79.706812
Energy at 298.15K	-79.712743
HF Energy	-79.258612
Nuclear repulsion energy	42.355270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3054	3054	0.00
2	A_1g	1447	1447	0.00
3	A_1g	1031	1031	0.00
4	A_1u	318	318	0.00
5	A_2u	3051	3051	51.14
6	A_2u	1427	1427	1.09
7	E_g	3111	3111	0.00
7	E_g	3111	3111	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	3134	3134	58.25
10	E_u	3134	3134	58.25
11	E_u	1527	1527	8.25
11	E_u	1527	1527	8.25
12	E_u	833	833	2.74
12	E_u	833	833	2.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.761
C2	0.000	0.000	-0.761
H3	0.000	1.016	1.156
H4	-0.880	-0.508	1.156
H5	0.880	-0.508	1.156
H6	0.000	-1.016	-1.156
H7	-0.880	0.508	-1.156
H8	0.880	0.508	-1.156

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5228	1.0895	1.0895	1.0895	2.1695	2.1695	2.1695
C2	1.5228		2.1695	2.1695	2.1695	1.0895	1.0895	1.0895
H3	1.0895	2.1695		1.7591	1.7591	3.0771	2.5247	2.5247
H4	1.0895	2.1695	1.7591		1.7591	2.5247	2.5247	3.0771
H5	1.0895	2.1695	1.7591	1.7591		2.5247	3.0771	2.5247
H6	2.1695	1.0895	3.0771	2.5247	2.5247		1.7591	1.7591
H7	2.1695	1.0895	2.5247	2.5247	3.0771	1.7591		1.7591
H8	2.1695	1.0895	2.5247	3.0771	2.5247	1.7591	1.7591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.217	C1	C2	H7	111.217
C1	C2	H8	111.217	C2	C1	H3	111.217
C2	C1	H4	111.217	C2	C1	H5	111.217
H3	C1	H4	107.671	H3	C1	H5	107.671
H4	C1	H5	107.671	H6	C2	H7	107.671
H6	C2	H8	107.671	H7	C2	H8	107.671

All results from a given calculation for C₂H₆ (Ethane)

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

States and conformations

All results from a given calculation for C₂H₆ (Ethane)