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	hartrees
Energy at 0K	-227.686338
Energy at 298.15K
HF Energy	-226.694104
Nuclear repulsion energy	102.081442

Atom	x (Å)	y (Å)
C1	-0.329	0.682
C2	0.329	-0.682
H3	-1.429	0.673
H4	1.429	-0.673
O5	0.329	1.694
O6	-0.329	-1.694

	C1	C2	H3	H4	O5	O6
C1		1.5147	1.1009	2.2196	1.2063	2.3764
C2	1.5147		2.2196	1.1009	2.3764	1.2063
H3	1.1009	2.2196		3.1596	2.0331	2.6102
H4	2.2196	1.1009	3.1596		2.6102	2.0331
O5	1.2063	2.3764	2.0331	2.6102		3.4511
O6	2.3764	1.2063	2.6102	2.0331	3.4511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.206	C1	C2	O6	121.282
C2	C1	H3	115.206	C2	C1	O5	121.282
H3	C1	O5	123.512	H4	C2	O6	123.512

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: QCISD(T)=FULL/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 C2H2O2 (Ethanedial)

using model chemistry: QCISD(T)=FULL/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)