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	hartrees
Energy at 0K	-303.190739
Energy at 298.15K
HF Energy	-303.190739
Nuclear repulsion energy	159.352016

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	3009	2899	86.51	126.65	0.28	0.43
2	A₁	1907	1837	29.75	36.80	0.18	0.30
3	A₁	1451	1398	0.00	3.23	0.39	0.56
4	A₁	1127	1086	112.67	3.61	0.24	0.39
5	A₁	532	513	0.17	9.52	0.31	0.48
6	A₁	273	263	14.48	0.77	0.42	0.59
7	A₂	1023	985	0.00	1.18	0.75	0.86
8	A₂	172	166	0.00	0.69	0.75	0.86
9	B₁	1031	993	0.22	2.21	0.75	0.86
10	B₁	130	126	4.24	0.13	0.75	0.86
11	B₂	2987	2877	0.82	1.45	0.75	0.86
12	B₂	1829	1762	702.12	3.02	0.75	0.86
13	B₂	1400	1349	8.08	7.13	0.75	0.86
14	B₂	1050	1012	688.04	2.00	0.75	0.86
15	B₂	711	685	53.01	0.02	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.383
C2	1.184	-0.322
C3	-1.184	-0.322
O4	2.235	0.227
O5	-2.235	0.227
H6	1.044	-1.414
H7	-1.044	-1.414

	O1	C2	C3	O4	O5	H6	H7
O1		1.3783	1.3783	2.2408	2.2408	2.0781	2.0781
C2	1.3783		2.3688	1.1858	3.4636	1.1008	2.4817
C3	1.3783	2.3688		3.4636	1.1858	2.4817	1.1008
O4	2.2408	1.1858	3.4636		4.4708	2.0277	3.6672
O5	2.2408	3.4636	1.1858	4.4708		3.6672	2.0277
H6	2.0781	1.1008	2.4817	2.0277	3.6672		2.0884
H7	2.0781	2.4817	1.1008	3.6672	2.0277	2.0884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.655	O1	C2	H6	113.441
O1	C3	O5	121.655	C2	O1	C3	118.482
O4	C2	H6	124.904

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

using model chemistry: B3LYPultrafine/TZVP

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	-0.115
2	C	0.227
3	C	0.227
4	O	-0.245
5	O	-0.245
6	H	0.075
7	H	0.075

	x	y	z	Total
	0.000	0.000	-3.522	3.522
CHELPG
AIM
ESP

<r²>	125.447
(<r²>)^1/2	11.200