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	hartrees
Energy at 0K	-189.463775
Energy at 298.15K	-189.466320
HF Energy	-189.463775
Nuclear repulsion energy	69.713532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3189	0.27
2	A'	3053	3032	1.68
3	A'	1453	1443	27.69
4	A'	1331	1322	22.33
5	A'	1198	1190	18.70
6	A'	974	967	64.14
7	A'	525	522	0.58
8	A"	823	817	37.27
9	A"	650	645	9.49

Atom	x (Å)	y (Å)
O1	0.000	0.459
C2	1.077	-0.230
H3	1.011	-1.319
H4	1.992	0.360
O5	-1.183	-0.167

	O1	C2	H3	H4	O5
O1		1.2785	2.0452	1.9944	1.3387
C2	1.2785		1.0911	1.0883	2.2614
H3	2.0452	1.0911		1.9443	2.4782
H4	1.9944	1.0883	1.9443		3.2186
O5	1.3387	2.2614	2.4782	3.2186

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	119.113		O1	C2	H4	114.604
C2	O1	O5	119.525		H3	C2	H4	126.284

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

using model chemistry: PBEPBEultrafine/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	0.107
2	C	-0.005
3	H	0.093
4	H	0.120
5	O	-0.315

	x	y	z	Total
	3.553	-0.334	0.000	3.568
CHELPG
AIM
ESP

	x	y	z
x	6.071	-0.060	0.000
y	-0.060	2.755	0.000
z	0.000	0.000	1.873

<r²>	37.746
(<r²>)^1/2	6.144

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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