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	hartrees
Energy at 0K	-189.655526
Energy at 298.15K	-189.658104
HF Energy	-189.655526
Nuclear repulsion energy	69.866002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3277	3157	0.48
2	A'	3124	3010	3.49
3	A'	1543	1487	26.61
4	A'	1406	1354	17.43
5	A'	1248	1203	14.97
6	A'	898	865	101.00
7	A'	527	508	0.13
8	A"	933	899	39.80
9	A"	670	645	4.74

Atom	x (Å)	y (Å)
O1	0.000	0.458
C2	1.074	-0.194
H3	1.040	-1.278
H4	1.977	0.401
O5	-1.183	-0.203

	O1	C2	H3	H4	O5
O1		1.2567	2.0237	1.9781	1.3548
C2	1.2567		1.0844	1.0815	2.2569
H3	2.0237	1.0844		1.9230	2.4690
H4	1.9781	1.0815	1.9230		3.2171
O5	1.3548	2.2569	2.4690	3.2171

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	119.450		O1	C2	H4	115.350
C2	O1	O5	119.540		H3	C2	H4	125.200

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

using model chemistry: B3LYPultrafine/TZVP

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	0.054
2	C	0.014
3	H	0.144
4	H	0.144
5	O	-0.356

	x	y	z	Total
	4.334	-0.349	0.000	4.348
CHELPG
AIM
ESP

	x	y	z
x	6.231	0.015	0.000
y	0.015	2.550	0.000
z	0.000	0.000	1.729

<r²>	37.733
(<r²>)^1/2	6.143

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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