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	hartrees
Energy at 0K	-189.662593
Energy at 298.15K	-189.665183
HF Energy	-189.662593
Nuclear repulsion energy	70.047586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	3162	0.49
2	A'	3118	3017	3.10
3	A'	1544	1494	30.58
4	A'	1402	1357	16.41
5	A'	1242	1202	18.01
6	A'	913	883	105.76
7	A'	528	511	0.09
8	A"	951	920	30.70
9	A"	674	652	4.55

Atom	x (Å)	y (Å)
O1	0.000	0.459
C2	1.070	-0.195
H3	1.030	-1.277
H4	1.974	0.397
O5	-1.178	-0.203

	O1	C2	H3	H4	O5
O1		1.2538	2.0191	1.9752	1.3515
C2	1.2538		1.0832	1.0806	2.2477
H3	2.0191	1.0832		1.9215	2.4556
H4	1.9752	1.0806	1.9215		3.2087
O5	1.3515	2.2477	2.4556	3.2087

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	119.357		O1	C2	H4	115.392
C2	O1	O5	119.205		H3	C2	H4	125.251

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	0.048
2	C	-0.429
3	H	0.424
4	H	0.424
5	O	-0.468

	x	y	z	Total
	4.298	-0.327	0.000	4.311
CHELPG
AIM
ESP

	x	y	z
x	6.817	-0.004	0.000
y	-0.004	3.239	0.000
z	0.000	0.000	2.595

<r²>	37.628
(<r²>)^1/2	6.134

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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