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	hartrees
Energy at 0K	-302.676804
Energy at 298.15K
HF Energy	-301.600801
Nuclear repulsion energy	159.147824

Atom	y (Å)	z (Å)
O1	0.000	0.401
C2	1.174	-0.322
C3	-1.174	-0.322
O4	2.239	0.217
O5	-2.239	0.217
H6	1.020	-1.410
H7	-1.020	-1.410

	O1	C2	C3	O4	O5	H6	H7
O1		1.3789	1.3789	2.2461	2.2461	2.0786	2.0786
C2	1.3789		2.3488	1.1930	3.4553	1.0994	2.4495
C3	1.3789	2.3488		3.4553	1.1930	2.4495	1.0994
O4	2.2461	1.1930	3.4553		4.4772	2.0332	3.6424
O5	2.2461	3.4553	1.1930	4.4772		3.6424	2.0332
H6	2.0786	1.0994	2.4495	2.0332	3.6424		2.0399
H7	2.0786	2.4495	1.0994	3.6424	2.0332	2.0399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.531	O1	C2	H6	113.530
O1	C3	O5	121.531	C2	O1	C3	116.788
O4	C2	H6	124.938

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

using model chemistry: QCISD(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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