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	hartrees
Energy at 0K	-79.700190
Energy at 298.15K
HF Energy	-79.265201
Nuclear repulsion energy	42.267965

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		1.5270	1.0911	1.0911	1.0911	2.1742	2.1742	2.1742
C2	1.5270		2.1742	2.1742	2.1742	1.0911	1.0911	1.0911
H3	1.0911	2.1742		1.7619	1.7619	3.0827	2.5296	2.5296
H4	1.0911	2.1742	1.7619		1.7619	2.5296	2.5296	3.0827
H5	1.0911	2.1742	1.7619	1.7619		2.5296	3.0827	2.5296
H6	2.1742	1.0911	3.0827	2.5296	2.5296		1.7619	1.7619
H7	2.1742	1.0911	2.5296	2.5296	3.0827	1.7619		1.7619
H8	2.1742	1.0911	2.5296	3.0827	2.5296	1.7619	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.199	C1	C2	H7	111.199
C1	C2	H8	111.199	C2	C1	H3	111.199
C2	C1	H4	111.199	C2	C1	H5	111.199
H3	C1	H4	107.690	H3	C1	H5	107.690
H4	C1	H5	107.690	H6	C2	H7	107.690
H6	C2	H8	107.690	H7	C2	H8	107.690

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: MP4/aug-cc-pVQZ

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: MP4/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)