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	hartrees
Energy at 0K	-189.400622
Energy at 298.15K	-189.403147
HF Energy	-189.400622
Nuclear repulsion energy	69.606546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3215	0.33
2	A'	3059	3041	1.88
3	A'	1432	1424	29.94
4	A'	1318	1310	16.71
5	A'	1183	1176	22.34
6	A'	988	982	53.31
7	A'	525	522	1.00
8	A"	784	780	34.43
9	A"	643	639	11.48

Atom	x (Å)	y (Å)
O1	0.000	0.459
C2	1.078	-0.245
H3	0.995	-1.343
H4	2.004	0.346
O5	-1.184	-0.151

	O1	C2	H3	H4	O5
O1		1.2878	2.0590	2.0069	1.3314
C2	1.2878		1.1016	1.0978	2.2639
H3	2.0590	1.1016		1.9672	2.4841
H4	2.0069	1.0978	1.9672		3.2257
O5	1.3314	2.2639	2.4841	3.2257

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	118.820		O1	C2	H4	114.309
C2	O1	O5	119.607		H3	C2	H4	126.870

All results from a given calculation for H₂COO (Dioxymethyl radical)

using model chemistry: PBEPBEultrafine/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	0.061
2	C	0.087
3	H	0.057
4	H	0.069
5	O	-0.273

	x	y	z	Total
	3.263	-0.315	0.000	3.278
CHELPG
AIM
ESP

	x	y	z
x	5.599	-0.082	0.000
y	-0.082	2.389	0.000
z	0.000	0.000	1.350

<r²>	37.696
(<r²>)^1/2	6.140

All results from a given calculation for H2COO (Dioxymethyl radical)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for H₂COO (Dioxymethyl radical)