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	hartrees
Energy at 0K	-189.424319
Energy at 298.15K	-189.426865
HF Energy	-189.424319
Nuclear repulsion energy	69.503956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3231	3211	0.38
2	A'	3060	3041	2.43
3	A'	1446	1437	32.71
4	A'	1326	1318	22.78
5	A'	1190	1183	21.72
6	A'	966	960	74.20
7	A'	525	522	0.45
8	A"	837	832	36.53
9	A"	647	643	9.00

Atom	x (Å)	y (Å)
O1	0.000	0.463
C2	1.078	-0.231
H3	1.007	-1.328
H4	1.999	0.363
O5	-1.185	-0.169

	O1	C2	H3	H4	O5
O1		1.2826	2.0545	2.0015	1.3425
C2	1.2826		1.0987	1.0957	2.2638
H3	2.0545	1.0987		1.9601	2.4792
H4	2.0015	1.0957	1.9601		3.2277
O5	1.3425	2.2638	2.4792	3.2277

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	119.053		O1	C2	H4	114.389
C2	O1	O5	119.153		H3	C2	H4	126.558

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	0.043
2	C	0.822
3	H	-0.182
4	H	-0.247
5	O	-0.436

	x	y	z	Total
	3.785	-0.391	0.000	3.805
CHELPG
AIM
ESP

	x	y	z
x	6.931	-0.101	0.000
y	-0.101	3.373	0.000
z	0.000	0.000	2.577

<r²>	38.137
(<r²>)^1/2	6.176

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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