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	hartrees
Energy at 0K	-189.473990
Energy at 298.15K	-189.476530
HF Energy	-189.473990
Nuclear repulsion energy	69.741625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3177	0.32
2	A'	3058	3021	1.94
3	A'	1456	1438	28.15
4	A'	1334	1317	23.39
5	A'	1200	1185	17.95
6	A'	970	958	68.93
7	A'	525	518	0.51
8	A"	828	818	38.34
9	A"	649	641	9.95

Atom	x (Å)	y (Å)
O1	0.000	0.482
C2	1.076	-0.138
H3	1.094	-1.233
H4	1.990	0.466
O5	-1.193	-0.283

	O1	C2	H3	H4	O5
O1		1.2422	2.0341	1.9897	1.4168
C2	1.2422		1.0948	1.0948	2.2737
H3	2.0341	1.0948		1.9200	2.4765
H4	1.9897	1.0948	1.9200		3.2692
O5	1.4168	2.2737	2.4765	3.2692

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	120.876		O1	C2	H4	116.591
C2	O1	O5	117.397		H3	C2	H4	122.533

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.099
2	C	0.000
3	H	0.115
4	H	0.125
5	O	-0.339

	x	y	z	Total
	3.691	-0.351	0.000	3.708
CHELPG
AIM
ESP

	x	y	z
x	6.301	-0.077	0.000
y	-0.077	2.846	0.000
z	0.000	0.000	2.059

<r²>	37.821
(<r²>)^1/2	6.150

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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