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	hartrees
Energy at 0K	-302.779818
Energy at 298.15K
HF Energy	-302.779818
Nuclear repulsion energy	157.827145

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	2903	2886	104.63	130.32	0.27	0.43
2	A₁	1869	1858	25.65	24.22	0.21	0.34
3	A₁	1361	1353	0.05	3.73	0.34	0.51
4	A₁	1098	1092	102.77	3.91	0.22	0.37
5	A₁	517	514	0.20	11.15	0.34	0.51
6	A₁	266	264	11.07	0.78	0.32	0.49
7	A₂	976	970	0.00	1.11	0.75	0.86
8	A₂	194	193	0.00	0.12	0.75	0.86
9	B₁	979	973	0.03	3.89	0.75	0.86
10	B₁	131	130	4.02	0.13	0.75	0.86
11	B₂	2884	2867	0.44	1.97	0.75	0.86
12	B₂	1790	1780	586.57	3.16	0.75	0.86
13	B₂	1317	1309	5.63	8.40	0.75	0.86
14	B₂	1009	1004	546.88	3.26	0.75	0.86
15	B₂	682	678	34.35	0.04	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.407
C2	1.184	-0.323
C3	-1.184	-0.323
O4	2.256	0.218
O5	-2.256	0.218
H6	1.009	-1.432
H7	-1.009	-1.432

	O1	C2	C3	O4	O5	H6	H7
O1		1.3916	1.3916	2.2637	2.2637	2.0979	2.0979
C2	1.3916		2.3689	1.2004	3.4827	1.1225	2.4579
C3	1.3916	2.3689		3.4827	1.2004	2.4579	1.1225
O4	2.2637	1.2004	3.4827		4.5116	2.0682	3.6583
O5	2.2637	3.4827	1.2004	4.5116		3.6583	2.0682
H6	2.0979	1.1225	2.4579	2.0682	3.6583		2.0182
H7	2.0979	2.4579	1.1225	3.6583	2.0682	2.0182

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.518	O1	C2	H6	112.677
O1	C3	O5	121.518	C2	O1	C3	116.671
O4	C2	H6	125.804

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	-0.143
2	C	0.191
3	C	0.191
4	O	-0.140
5	O	-0.140
6	H	0.021
7	H	0.021

	x	y	z	Total
	0.000	0.000	-2.805	2.805
CHELPG
AIM
ESP

<r²>	126.244
(<r²>)^1/2	11.236