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	hartrees
Energy at 0K	-302.594096
Energy at 298.15K
HF Energy	-301.598202
Nuclear repulsion energy	160.587983

Atom	y (Å)	z (Å)
O1	0.000	0.386
C2	1.168	-0.319
C3	-1.168	-0.319
O4	2.218	0.222
O5	-2.218	0.222
H6	1.027	-1.407
H7	-1.027	-1.407

	O1	C2	C3	O4	O5	H6	H7
O1		1.3638	1.3638	2.2238	2.2238	2.0662	2.0662
C2	1.3638		2.3356	1.1812	3.4285	1.0973	2.4501
C3	1.3638	2.3356		3.4285	1.1812	2.4501	1.0973
O4	2.2238	1.1812	3.4285		4.4356	2.0179	3.6312
O5	2.2238	3.4285	1.1812	4.4356		3.6312	2.0179
H6	2.0662	1.0973	2.4501	2.0179	3.6312		2.0547
H7	2.0662	2.4501	1.0973	3.6312	2.0179	2.0547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.640	O1	C2	H6	113.746
O1	C3	O5	121.640	C2	O1	C3	117.802
O4	C2	H6	124.614

All results from a given calculation for CHOOCHO (diformyl ether)

using model chemistry: CCD/6-311+G(3df,2p)

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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