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	hartrees
Energy at 0K	-302.872216
Energy at 298.15K
HF Energy	-302.872216
Nuclear repulsion energy	158.096049

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	2917	2884	95.55	135.49	0.28	0.44
2	A₁	1852	1830	22.41	37.58	0.18	0.31
3	A₁	1390	1375	0.47	3.51	0.37	0.54
4	A₁	1084	1072	99.97	3.82	0.20	0.33
5	A₁	513	507	0.04	12.07	0.31	0.47
6	A₁	264	261	13.03	0.77	0.33	0.50
7	A₂	976	965	0.00	0.76	0.75	0.86
8	A₂	177	175	0.00	0.54	0.75	0.86
9	B₁	984	973	0.07	2.79	0.75	0.86
10	B₁	129	128	4.32	0.14	0.75	0.86
11	B₂	2897	2864	1.03	1.27	0.75	0.86
12	B₂	1775	1755	634.35	2.67	0.75	0.86
13	B₂	1340	1325	5.30	7.25	0.75	0.86
14	B₂	982	971	637.36	2.70	0.75	0.86
15	B₂	686	678	44.35	0.06	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.399
C2	1.189	-0.324
C3	-1.189	-0.324
O4	2.253	0.222
O5	-2.253	0.222
H6	1.032	-1.424
H7	-1.032	-1.424

	O1	C2	C3	O4	O5	H6	H7
O1		1.3912	1.3912	2.2598	2.2598	2.0947	2.0947
C2	1.3912		2.3778	1.1956	3.4847	1.1113	2.4788
C3	1.3912	2.3778		3.4847	1.1956	2.4788	1.1113
O4	2.2598	1.1956	3.4847		4.5057	2.0489	3.6743
O5	2.2598	3.4847	1.1956	4.5057		3.6743	2.0489
H6	2.0947	1.1113	2.4788	2.0489	3.6743		2.0647
H7	2.0947	2.4788	1.1113	3.6743	2.0489	2.0647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.566	O1	C2	H6	113.184
O1	C3	O5	121.566	C2	O1	C3	117.431
O4	C2	H6	125.250

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

using model chemistry: PBEPBEultrafine/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	-0.053
2	C	0.150
3	C	0.150
4	O	-0.196
5	O	-0.196
6	H	0.072
7	H	0.072

	x	y	z	Total
	0.000	0.000	-3.258	3.258
CHELPG
AIM
ESP

<r²>	126.827
(<r²>)^1/2	11.262