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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	2912	98.49	99.52	0.29	0.45
2	A₁	1897	1821	19.50	18.28	0.17	0.29
3	A₁	1493	1433	0.56	2.75	0.43	0.60
4	A₁	1093	1049	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	1030	0.00	2.25	0.75	0.86
8	A₂	186	178	0.00	0.49	0.75	0.86
9	B₁	1075	1032	0.04	3.08	0.75	0.86
10	B₁	130	125	2.78	0.12	0.75	0.86
11	B₂	3016	2895	1.58	3.28	0.75	0.86
12	B₂	1802	1729	528.14	2.07	0.75	0.86
13	B₂	1440	1382	1.85	14.46	0.75	0.86
14	B₂	1083	1039	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