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	hartrees
Energy at 0K	-302.936473
Energy at 298.15K
HF Energy	-302.624327
Nuclear repulsion energy	159.322240

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	3042	3042	96.54	124.39	0.27	0.43
2	A₁	1900	1900	26.07	25.30	0.19	0.32
3	A₁	1457	1457	0.01	3.75	0.33	0.49
4	A₁	1139	1139	115.63	4.35	0.20	0.34
5	A₁	534	534	0.38	10.20	0.34	0.50
6	A₁	278	278	13.28	0.79	0.45	0.62
7	A₂	1033	1033	0.00	1.51	0.75	0.86
8	A₂	177	177	0.00	0.42	0.75	0.86
9	B₁	1039	1039	0.55	2.41	0.75	0.86
10	B₁	128	128	4.20	0.14	0.75	0.86
11	B₂	3018	3018	0.46	1.47	0.75	0.86
12	B₂	1823	1823	639.76	3.25	0.75	0.86
13	B₂	1406	1406	8.34	7.92	0.75	0.86
14	B₂	1068	1068	649.31	2.07	0.75	0.86
15	B₂	709	709	46.99	0.00	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.393
C2	1.179	-0.320
C3	-1.179	-0.320
O4	2.238	0.220
O5	-2.238	0.220
H6	1.024	-1.409
H7	-1.024	-1.409

	O1	C2	C3	O4	O5	H6	H7
O1		1.3783	1.3783	2.2443	2.2443	2.0730	2.0730
C2	1.3783		2.3586	1.1879	3.4593	1.1001	2.4577
C3	1.3783	2.3586		3.4593	1.1879	2.4577	1.1001
O4	2.2443	1.1879	3.4593		4.4752	2.0312	3.6456
O5	2.2443	3.4593	1.1879	4.4752		3.6456	2.0312
H6	2.0730	1.1001	2.4577	2.0312	3.6456		2.0478
H7	2.0730	2.4577	1.1001	3.6456	2.0312	2.0478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.808	O1	C2	H6	113.048
O1	C3	O5	121.808	C2	O1	C3	117.659
O4	C2	H6	125.144

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

using model chemistry: B2PLYP=FULLultrafine/6-311G**

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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