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	hartrees
Energy at 0K	-189.523452
Energy at 298.15K	-189.526053
HF Energy	-189.305056
Nuclear repulsion energy	70.295433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3310	3310	1.18
2	A'	3148	3148	6.38
3	A'	1504	1504	37.56
4	A'	1362	1362	77.72
5	A'	1254	1254	28.59
6	A'	992	992	136.49
7	A'	540	540	0.05
8	A"	904	904	35.24
9	A"	676	676	6.90

Atom	x (Å)	y (Å)
O1	0.000	0.456
C2	1.068	-0.220
H3	1.005	-1.300
H4	1.975	0.362
O5	-1.173	-0.174

	O1	C2	H3	H4	O5
O1		1.2641	2.0229	1.9772	1.3318
C2	1.2641		1.0813	1.0780	2.2419
H3	2.0229	1.0813		1.9245	2.4518
H4	1.9772	1.0780	1.9245		3.1937
O5	1.3318	2.2419	2.4518	3.1937

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	118.988		O1	C2	H4	114.942
C2	O1	O5	119.425		H3	C2	H4	126.069

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

using model chemistry: B2PLYP/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	0.007
2	C	0.097
3	H	0.193
4	H	0.192
5	O	-0.489

	x	y	z	Total
	4.066	-0.399	0.000	4.086
CHELPG
AIM
ESP

	x	y	z
x	7.089	-0.087	0.000
y	-0.087	3.082	0.000
z	0.000	0.000	2.433

<r²>	37.480
(<r²>)^1/2	6.122

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

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