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	hartrees
Energy at 0K	-302.670378
Energy at 298.15K
HF Energy	-301.597508
Nuclear repulsion energy	159.868531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3095	2938	73.56	119.64	0.24	0.38
2	A₁	1893	1797	16.35	27.82	0.19	0.33
3	A₁	1480	1405	0.68	5.75	0.30	0.46
4	A₁	1162	1103	102.27	3.09	0.21	0.35
5	A₁	546	519	0.48	9.38	0.27	0.42
6	A₁	286	272	12.62	0.68	0.48	0.65
7	A₂	1046	993	0.00	0.84	0.75	0.86
8	A₂	190	181	0.00	0.41	0.75	0.86
9	B₁	1052	999	0.00	1.67	0.75	0.86
10	B₁	132	125	4.82	0.12	0.75	0.86
11	B₂	3074	2918	1.29	0.53	0.75	0.86
12	B₂	1815	1723	592.09	2.99	0.75	0.86
13	B₂	1417	1345	7.12	5.82	0.75	0.86
14	B₂	1101	1045	684.08	1.91	0.75	0.86
15	B₂	719	682	37.30	0.00	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.400
C2	1.167	-0.318
C3	-1.167	-0.318
O4	2.231	0.213
O5	-2.231	0.213
H6	1.006	-1.398
H7	-1.006	-1.398

	O1	C2	C3	O4	O5	H6	H7
O1		1.3708	1.3708	2.2393	2.2393	2.0605	2.0605
C2	1.3708		2.3349	1.1893	3.4402	1.0914	2.4272
C3	1.3708	2.3349		3.4402	1.1893	2.4272	1.0914
O4	2.2393	1.1893	3.4402		4.4630	2.0235	3.6164
O5	2.2393	3.4402	1.1893	4.4630		3.6164	2.0235
H6	2.0605	1.0914	2.4272	2.0235	3.6164		2.0130
H7	2.0605	2.4272	1.0914	3.6164	2.0235	2.0130

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.860	O1	C2	H6	113.131
O1	C3	O5	121.860	C2	O1	C3	116.776
O4	C2	H6	125.008

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

using model chemistry: MP2=FULL/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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