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	hartrees
Energy at 0K	-301.059197
Energy at 298.15K
HF Energy	-301.059197
Nuclear repulsion energy	157.390019

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	3034	2913	98.49	99.52	0.29	0.45
2	A₁	1897	1822	19.50	18.28	0.17	0.29
3	A₁	1493	1434	0.56	2.75	0.43	0.60
4	A₁	1093	1050	105.95	7.56	0.19	0.33
5	A₁	540	518	1.14	10.41	0.39	0.56
6	A₁	266	255	10.78	0.66	0.52	0.69
7	A₂	1074	1031	0.00	2.25	0.75	0.86
8	A₂	186	178	0.00	0.49	0.75	0.86
9	B₁	1075	1033	0.04	3.08	0.75	0.86
10	B₁	130	125	2.78	0.12	0.75	0.86
11	B₂	3016	2896	1.58	3.28	0.75	0.86
12	B₂	1802	1730	528.14	2.07	0.75	0.86
13	B₂	1440	1383	1.85	14.46	0.75	0.86
14	B₂	1083	1040	549.44	1.57	0.75	0.86
15	B₂	703	675	37.92	0.00	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.401
C2	1.193	-0.323
C3	-1.193	-0.323
O4	2.269	0.219
O5	-2.269	0.219
H6	1.020	-1.409
H7	-1.020	-1.409

	O1	C2	C3	O4	O5	H6	H7
O1		1.3955	1.3955	2.2763	2.2763	2.0773	2.0773
C2	1.3955		2.3860	1.2048	3.5042	1.0996	2.4647
C3	1.3955	2.3860		3.5042	1.2048	2.4647	1.0996
O4	2.2763	1.2048	3.5042		4.5380	2.0520	3.6694
O5	2.2763	3.5042	1.2048	4.5380		3.6694	2.0520
H6	2.0773	1.0996	2.4647	2.0520	3.6694		2.0392
H7	2.0773	2.4647	1.0996	3.6694	2.0520	2.0392

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	122.010	O1	C2	H6	112.179
O1	C3	O5	122.010	C2	O1	C3	117.494
O4	C2	H6	125.810

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

using model chemistry: PBE1PBE/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	-0.517
2	C	0.468
3	C	0.468
4	O	-0.414
5	O	-0.414
6	H	0.204
7	H	0.204

	x	y	z	Total
	0.000	0.000	-3.442	3.442
CHELPG
AIM
ESP

<r²>	127.626
(<r²>)^1/2	11.297