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	hartrees
Energy at 0K	-188.336803
Energy at 298.15K	-188.339259
HF Energy	-188.336803
Nuclear repulsion energy	67.029645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3209	1.76
2	A'	3083	3055	1.20
3	A'	1424	1411	6.62
4	A'	1271	1260	20.91
5	A'	1153	1142	7.12
6	A'	955	946	18.53
7	A'	475	471	0.85
8	A"	795	788	71.41
9	A"	612	606	11.01

Atom	x (Å)	y (Å)
O1	0.000	0.500
C2	1.115	-0.200
H3	1.060	-1.289
H4	2.037	0.381
O5	-1.223	-0.237

	O1	C2	H3	H4	O5
O1		1.3170	2.0799	2.0401	1.4282
C2	1.3170		1.0906	1.0898	2.3389
H3	2.0799	1.0906		1.9356	2.5141
H4	2.0401	1.0898	1.9356		3.3182
O5	1.4282	2.3389	2.5141	3.3182

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	119.219		O1	C2	H4	115.600
C2	O1	O5	116.803		H3	C2	H4	125.182

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

using model chemistry: PBEPBE/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	-0.172
2	C	-0.093
3	H	0.240
4	H	0.241
5	O	-0.217

	x	y	z	Total
	3.212	-0.473	0.000	3.247
CHELPG
AIM
ESP

	x	y	z
x	5.309	0.140	0.000
y	0.140	1.982	0.000
z	0.000	0.000	0.895

<r²>	39.414
(<r²>)^1/2	6.278

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

using model chemistry: PBEPBE/3-21G

States and conformations

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