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	hartrees
Energy at 0K	-302.674759
Energy at 298.15K
HF Energy	-301.601063
Nuclear repulsion energy	159.248545

Atom	y (Å)	z (Å)
O1	0.000	0.400
C2	1.174	-0.322
C3	-1.174	-0.322
O4	2.237	0.217
O5	-2.237	0.217
H6	1.020	-1.410
H7	-1.020	-1.410

	O1	C2	C3	O4	O5	H6	H7
O1		1.3776	1.3776	2.2446	2.2446	2.0776	2.0776
C2	1.3776		2.3471	1.1924	3.4531	1.0993	2.4487
C3	1.3776	2.3471		3.4531	1.1924	2.4487	1.0993
O4	2.2446	1.1924	3.4531		4.4744	2.0325	3.6411
O5	2.2446	3.4531	1.1924	4.4744		3.6411	2.0325
H6	2.0776	1.0993	2.4487	2.0325	3.6411		2.0398
H7	2.0776	2.4487	1.0993	3.6411	2.0325	2.0398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.537	O1	C2	H6	113.550
O1	C3	O5	121.537	C2	O1	C3	116.829
O4	C2	H6	124.914

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

using model chemistry: CCSD(T)/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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