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	hartrees
Energy at 0K	-302.807102
Energy at 298.15K
HF Energy	-302.807102
Nuclear repulsion energy	157.622015

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	2932	2914	80.53	138.60	0.26	0.41
2	A₁	1834	1823	23.83	50.76	0.17	0.29
3	A₁	1355	1347	0.54	3.77	0.45	0.62
4	A₁	1086	1079	88.67	2.44	0.09	0.16
5	A₁	510	507	0.17	12.02	0.22	0.36
6	A₁	264	262	12.96	0.82	0.20	0.33
7	A₂	964	958	0.00	0.20	0.75	0.86
8	A₂	188	187	0.00	0.43	0.75	0.86
9	B₁	969	963	0.52	2.10	0.75	0.86
10	B₁	130	129	4.91	0.09	0.75	0.86
11	B₂	2916	2898	2.40	0.45	0.75	0.86
12	B₂	1757	1746	638.56	2.62	0.75	0.86
13	B₂	1309	1301	4.21	3.82	0.75	0.86
14	B₂	986	980	624.36	3.55	0.75	0.86
15	B₂	675	671	40.66	0.24	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.401
C2	1.189	-0.326
C3	-1.189	-0.326
O4	2.258	0.223
O5	-2.258	0.223
H6	1.030	-1.431
H7	-1.030	-1.431

	O1	C2	C3	O4	O5	H6	H7
O1		1.3935	1.3935	2.2649	2.2649	2.1019	2.1019
C2	1.3935		2.3773	1.2024	3.4902	1.1163	2.4784
C3	1.3935	2.3773		3.4902	1.2024	2.4784	1.1163
O4	2.2649	1.2024	3.4902		4.5160	2.0608	3.6808
O5	2.2649	3.4902	1.2024	4.5160		3.6808	2.0608
H6	2.1019	1.1163	2.4784	2.0608	3.6808		2.0596
H7	2.1019	2.4784	1.1163	3.6808	2.0608	2.0596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.324	O1	C2	H6	113.283
O1	C3	O5	121.324	C2	O1	C3	117.076
O4	C2	H6	125.394

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

using model chemistry: PBEPBEultrafine/aug-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	-0.431
2	C	0.851
3	C	0.851
4	O	-0.394
5	O	-0.394
6	H	-0.241
7	H	-0.241

	x	y	z	Total
	0.000	0.000	-3.177	3.177
CHELPG
AIM
ESP

<r²>	127.356
(<r²>)^1/2	11.285