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	hartrees
Energy at 0K	-189.644985
Energy at 298.15K	-189.647508
HF Energy	-189.644985
Nuclear repulsion energy	69.022278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3183	0.23
2	A'	3045	3035	1.97
3	A'	1458	1453	20.57
4	A'	1327	1322	26.60
5	A'	1197	1193	14.61
6	A'	891	888	75.13
7	A'	513	511	0.42
8	A"	858	855	33.00
9	A"	640	638	7.05

Atom	x (Å)	y (Å)
O1	0.000	0.467
C2	1.088	-0.202
H3	1.049	-1.290
H4	1.992	0.399
O5	-1.196	-0.204

	O1	C2	H3	H4	O5
O1		1.2770	2.0462	1.9935	1.3710
C2	1.2770		1.0887	1.0862	2.2840
H3	2.0462	1.0887		1.9349	2.4945
H4	1.9935	1.0862	1.9349		3.2449
O5	1.3710	2.2840	2.4945	3.2449

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	119.547		O1	C2	H4	114.796
C2	O1	O5	119.160		H3	C2	H4	125.657

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

using model chemistry: BLYP/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	0.051
2	C	-0.377
3	H	0.384
4	H	0.383
5	O	-0.441

	x	y	z	Total
	3.965	-0.322	0.000	3.978
CHELPG
AIM
ESP

	x	y	z
x	7.101	-0.007	0.000
y	-0.007	3.468	0.000
z	0.000	0.000	2.732

<r²>	38.560
(<r²>)^1/2	6.210

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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