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	hartrees
Energy at 0K	-302.761615
Energy at 298.15K
HF Energy	-301.602630
Nuclear repulsion energy	159.854308

Atom	y (Å)	z (Å)
O1	0.000	0.402
C2	1.168	-0.318
C3	-1.168	-0.318
O4	2.230	0.213
O5	-2.230	0.213
H6	1.010	-1.404
H7	-1.010	-1.404

	O1	C2	C3	O4	O5	H6	H7
O1		1.3721	1.3721	2.2379	2.2379	2.0686	2.0686
C2	1.3721		2.3359	1.1878	3.4393	1.0965	2.4335
C3	1.3721	2.3359		3.4393	1.1878	2.4335	1.0965
O4	2.2379	1.1878	3.4393		4.4599	2.0254	3.6212
O5	2.2379	3.4393	1.1878	4.4599		3.6212	2.0254
H6	2.0686	1.0965	2.4335	2.0254	3.6212		2.0205
H7	2.0686	2.4335	1.0965	3.6212	2.0254	2.0205

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.739	O1	C2	H6	113.386
O1	C3	O5	121.739	C2	O1	C3	116.686
O4	C2	H6	124.874

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

using model chemistry: CCSD(T)=FULL/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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