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	hartrees
Energy at 0K	-227.469965
Energy at 298.15K
HF Energy	-226.680405
Nuclear repulsion energy	102.078184

Atom	x (Å)	y (Å)
C1	-0.329	0.685
C2	0.329	-0.685
H3	-1.430	0.678
H4	1.430	-0.678
O5	0.329	1.694
O6	-0.329	-1.694

	C1	C2	H3	H4	O5	O6
C1		1.5201	1.1010	2.2253	1.2043	2.3791
C2	1.5201		2.2253	1.1010	2.3791	1.2043
H3	1.1010	2.2253		3.1650	2.0311	2.6150
H4	2.2253	1.1010	3.1650		2.6150	2.0311
O5	1.2043	2.3791	2.0311	2.6150		3.4511
O6	2.3791	1.2043	2.6150	2.0311	3.4511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.273	C1	C2	O6	121.248
C2	C1	H3	115.273	C2	C1	O5	121.248
H3	C1	O5	123.479	H4	C2	O6	123.479

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: CCSD/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 C2H2O2 (Ethanedial)

using model chemistry: CCSD/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)