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	hartrees
Energy at 0K	-189.504626
Energy at 298.15K	-189.507222
HF Energy	-189.504626
Nuclear repulsion energy	70.320878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3318	3180	0.38
2	A'	3160	3029	2.63
3	A'	1548	1484	31.14
4	A'	1408	1350	14.83
5	A'	1251	1199	22.96
6	A'	1014	972	78.46
7	A'	536	514	0.44
8	A"	887	851	41.52
9	A"	684	655	5.26

Atom	x (Å)	y (Å)
O1	0.000	0.454
C2	1.067	-0.224
H3	1.003	-1.308
H4	1.983	0.354
O5	-1.174	-0.167

	O1	C2	H3	H4	O5
O1		1.2644	2.0277	1.9857	1.3278
C2	1.2644		1.0861	1.0833	2.2415
H3	2.0277	1.0861		1.9300	2.4576
H4	1.9857	1.0833	1.9300		3.1995
O5	1.3278	2.2415	2.4576	3.1995

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	119.044		O1	C2	H4	115.301
C2	O1	O5	119.676		H3	C2	H4	125.655

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

using model chemistry: B3PW91/6-31G**

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	-0.031
2	C	0.023
3	H	0.173
4	H	0.171
5	O	-0.337

	x	y	z	Total
	3.849	-0.412	0.000	3.871
CHELPG
AIM
ESP

	x	y	z
x	5.541	-0.070	0.000
y	-0.070	2.273	0.000
z	0.000	0.000	1.325

<r²>	37.017
(<r²>)^1/2	6.084

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

using model chemistry: B3PW91/6-31G**

States and conformations

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