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	hartrees
Energy at 0K	-79.674361
Energy at 298.15K
HF Energy	-79.258450
Nuclear repulsion energy	42.210539

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.765
C2	0.000	0.000	-0.765
H3	0.000	1.018	1.159
H4	-0.882	-0.509	1.159
H5	0.882	-0.509	1.159
H6	0.000	-1.018	-1.159
H7	-0.882	0.509	-1.159
H8	0.882	0.509	-1.159

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5302	1.0920	1.0920	1.0920	2.1772	2.1772	2.1772
C2	1.5302		2.1772	2.1772	2.1772	1.0920	1.0920	1.0920
H3	1.0920	2.1772		1.7639	1.7639	3.0861	2.5323	2.5323
H4	1.0920	2.1772	1.7639		1.7639	2.5323	2.5323	3.0861
H5	1.0920	2.1772	1.7639	1.7639		2.5323	3.0861	2.5323
H6	2.1772	1.0920	3.0861	2.5323	2.5323		1.7639	1.7639
H7	2.1772	1.0920	2.5323	2.5323	3.0861	1.7639		1.7639
H8	2.1772	1.0920	2.5323	3.0861	2.5323	1.7639	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.158	C1	C2	H7	111.158
C1	C2	H8	111.158	C2	C1	H3	111.158
C2	C1	H4	111.158	C2	C1	H5	111.158
H3	C1	H4	107.733	H3	C1	H5	107.733
H4	C1	H5	107.733	H6	C2	H7	107.733
H6	C2	H8	107.733	H7	C2	H8	107.733

All results from a given calculation for C₂H₆ (Ethane)

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

States and conformations

All results from a given calculation for C₂H₆ (Ethane)