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	hartrees
Energy at 0K	-227.462434
Energy at 298.15K
HF Energy	-226.680889
Nuclear repulsion energy	102.232779

Atom	x (Å)	y (Å)
C1	-0.328	0.685
C2	0.328	-0.685
H3	-1.429	0.679
H4	1.429	-0.679
O5	0.328	1.691
O6	-0.328	-1.691

	C1	C2	H3	H4	O5	O6
C1		1.5190	1.1007	2.2245	1.2017	2.3760
C2	1.5190		2.2245	1.1007	2.3760	1.2017
H3	1.1007	2.2245		3.1643	2.0281	2.6133
H4	2.2245	1.1007	3.1643		2.6133	2.0281
O5	1.2017	2.3760	2.0281	2.6133		3.4455
O6	2.3760	1.2017	2.6133	2.0281	3.4455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.313	C1	C2	O6	121.256
C2	C1	H3	115.313	C2	C1	O5	121.256
H3	C1	O5	123.431	H4	C2	O6	123.431

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: CCD/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: CCD/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)