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	hartrees
Energy at 0K	-189.577265
Energy at 298.15K	-189.579876
HF Energy	-189.577265
Nuclear repulsion energy	70.609094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3140	0.57
2	A'	3125	2991	3.33
3	A'	1551	1485	39.00
4	A'	1405	1345	15.81
5	A'	1248	1195	23.47
6	A'	980	938	107.77
7	A'	537	514	0.09
8	A"	937	897	34.57
9	A"	685	655	5.20

Atom	x (Å)	y (Å)
O1	0.000	0.453
C2	1.061	-0.211
H3	1.009	-1.295
H4	1.971	0.373
O5	-1.169	-0.179

	O1	C2	H3	H4	O5
O1		1.2521	2.0176	1.9731	1.3285
C2	1.2521		1.0845	1.0816	2.2304
H3	2.0176	1.0845		1.9256	2.4466
H4	1.9731	1.0816	1.9256		3.1883
O5	1.3285	2.2304	2.4466	3.1883

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	119.247		O1	C2	H4	115.254
C2	O1	O5	119.577		H3	C2	H4	125.499

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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	0.017
2	C	0.146
3	H	0.176
4	H	0.173
5	O	-0.511

	x	y	z	Total
	4.174	-0.381	0.000	4.191
CHELPG
AIM
ESP

	x	y	z
x	6.552	-0.069	0.000
y	-0.069	3.044	0.000
z	0.000	0.000	2.396

<r²>	37.110
(<r²>)^1/2	6.092

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

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