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	hartrees
Energy at 0K	-301.220423
Energy at 298.15K
HF Energy	-301.220423
Nuclear repulsion energy	155.381400

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	2938	2888	124.18	106.89	0.30	0.46
2	A₁	1809	1778	14.68	17.32	0.16	0.28
3	A₁	1447	1423	0.84	2.83	0.44	0.61
4	A₁	1013	996	88.79	8.32	0.18	0.30
5	A₁	505	496	0.29	13.54	0.37	0.54
6	A₁	257	253	9.20	0.58	0.43	0.60
7	A₂	1020	1003	0.00	1.39	0.75	0.86
8	A₂	179	176	0.00	0.27	0.75	0.86
9	B₁	1022	1005	0.25	3.41	0.75	0.86
10	B₁	124	122	3.12	0.13	0.75	0.86
11	B₂	2918	2868	2.34	3.98	0.75	0.86
12	B₂	1714	1685	466.70	1.64	0.75	0.86
13	B₂	1390	1366	1.67	14.98	0.75	0.86
14	B₂	949	933	515.57	2.27	0.75	0.86
15	B₂	670	659	36.16	0.01	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.423
C2	1.209	-0.328
C3	-1.209	-0.328
O4	2.298	0.212
O5	-2.298	0.212
H6	1.018	-1.417
H7	-1.018	-1.417

	O1	C2	C3	O4	O5	H6	H7
O1		1.4237	1.4237	2.3076	2.3076	2.1024	2.1024
C2	1.4237		2.4190	1.2150	3.5487	1.1050	2.4792
C3	1.4237	2.4190		3.5487	1.2150	2.4792	1.1050
O4	2.3076	1.2150	3.5487		4.5958	2.0711	3.6941
O5	2.3076	3.5487	1.2150	4.5958		3.6941	2.0711
H6	2.1024	1.1050	2.4792	2.0711	3.6941		2.0361
H7	2.1024	2.4792	1.1050	3.6941	2.0711	2.0361

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.773	O1	C2	H6	111.865
O1	C3	O5	121.773	C2	O1	C3	116.317
O4	C2	H6	126.362

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

using model chemistry: B97D3/3-21G

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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Number	Element	Mulliken
1	O	-0.461
2	C	0.436
3	C	0.436
4	O	-0.393
5	O	-0.393
6	H	0.188
7	H	0.188

	x	y	z	Total
	0.000	0.000	-3.223	3.223
CHELPG
AIM
ESP

<r²>	130.228
(<r²>)^1/2	11.412