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	hartrees
Energy at 0K	-189.666677
Energy at 298.15K	-189.669263
HF Energy	-189.666677
Nuclear repulsion energy	70.152988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3153	0.33
2	A'	3123	3006	2.63
3	A'	1541	1484	28.81
4	A'	1402	1350	16.45
5	A'	1245	1198	17.39
6	A'	926	891	101.45
7	A'	531	511	0.12
8	A"	937	902	34.81
9	A"	673	648	4.74

Atom	x (Å)	y (Å)
O1	0.000	0.487
C2	1.069	-0.117
H3	1.090	-1.204
H4	1.976	0.483
O5	-1.185	-0.308

	O1	C2	H3	H4	O5
O1		1.2281	2.0115	1.9761	1.4271
C2	1.2281		1.0873	1.0873	2.2628
H3	2.0115	1.0873		1.9060	2.4449
H4	1.9761	1.0873	1.9060		3.2589
O5	1.4271	2.2628	2.4449	3.2589

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	120.507		O1	C2	H4	117.053
C2	O1	O5	116.706		H3	C2	H4	122.441

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

using model chemistry: B3LYP/Def2TZVPP

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	0.087
2	C	0.020
3	H	0.136
4	H	0.141
5	O	-0.383

	x	y	z	Total
	4.203	-0.329	0.000	4.216
CHELPG
AIM
ESP

	x	y	z
x	6.260	-0.003	0.000
y	-0.003	2.724	0.000
z	0.000	0.000	1.980

<r²>	37.456
(<r²>)^1/2	6.120

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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