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	hartrees
Energy at 0K	-302.874526
Energy at 298.15K
HF Energy	-302.874526
Nuclear repulsion energy	158.311954

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	2914	2894	95.19	132.11	0.26	0.41
2	A₁	1853	1840	24.65	31.26	0.21	0.35
3	A₁	1383	1373	0.37	3.71	0.32	0.49
4	A₁	1092	1084	95.26	2.81	0.19	0.32
5	A₁	517	513	0.19	11.31	0.28	0.43
6	A₁	267	265	11.92	0.73	0.29	0.44
7	A₂	974	967	0.00	0.71	0.75	0.86
8	A₂	184	183	0.00	0.21	0.75	0.86
9	B₁	982	975	0.07	2.49	0.75	0.86
10	B₁	129	129	4.69	0.11	0.75	0.86
11	B₂	2895	2875	1.44	1.52	0.75	0.86
12	B₂	1775	1763	592.67	2.94	0.75	0.86
13	B₂	1328	1319	3.70	5.60	0.75	0.86
14	B₂	995	988	598.53	3.00	0.75	0.86
15	B₂	685	681	39.49	0.08	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.400
C2	1.186	-0.323
C3	-1.186	-0.323
O4	2.250	0.220
O5	-2.250	0.220
H6	1.022	-1.421
H7	-1.022	-1.421

	O1	C2	C3	O4	O5	H6	H7
O1		1.3888	1.3888	2.2575	2.2575	2.0890	2.0890
C2	1.3888		2.3710	1.1949	3.4783	1.1105	2.4659
C3	1.3888	2.3710		3.4783	1.1949	2.4659	1.1105
O4	2.2575	1.1949	3.4783		4.5004	2.0495	3.6609
O5	2.2575	3.4783	1.1949	4.5004		3.6609	2.0495
H6	2.0890	1.1105	2.4659	2.0495	3.6609		2.0446
H7	2.0890	2.4659	1.1105	3.6609	2.0495	2.0446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.609	O1	C2	H6	112.936
O1	C3	O5	121.609	C2	O1	C3	117.220
O4	C2	H6	125.455

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	O	-0.072
2	C	0.196
3	C	0.196
4	O	-0.188
5	O	-0.188
6	H	0.028
7	H	0.028

	x	y	z	Total
	0.000	0.000	-3.009	3.009
CHELPG
AIM
ESP

<r²>	126.207
(<r²>)^1/2	11.234