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	hartrees
Energy at 0K	-189.419849
Energy at 298.15K	-189.422468
HF Energy	-189.419849
Nuclear repulsion energy	70.722646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3172	0.55
2	A'	3145	3017	3.48
3	A'	1555	1491	39.08
4	A'	1411	1354	13.14
5	A'	1253	1202	24.43
6	A'	996	955	102.37
7	A'	545	523	0.33
8	A"	914	877	41.11
9	A"	692	664	4.40

Atom	x (Å)	y (Å)
O1	0.000	0.450
C2	1.061	-0.220
H3	0.996	-1.304
H4	1.974	0.361
O5	-1.167	-0.167

	O1	C2	H3	H4	O5
O1		1.2549	2.0171	1.9762	1.3202
C2	1.2549		1.0858	1.0825	2.2289
H3	2.0171	1.0858		1.9313	2.4439
H4	1.9762	1.0825	1.9313		3.1855
O5	1.3202	2.2289	2.4439	3.1855

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	118.839		O1	C2	H4	115.244
C2	O1	O5	119.871		H3	C2	H4	125.917

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

using model chemistry: PBE1PBE/6-311G**

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	0.028
2	C	0.010
3	H	0.144
4	H	0.151
5	O	-0.332

	x	y	z	Total
	4.004	-0.371	0.000	4.021
CHELPG
AIM
ESP

	x	y	z
x	5.702	-0.076	0.000
y	-0.076	2.320	0.000
z	0.000	0.000	1.449

<r²>	36.900
(<r²>)^1/2	6.075

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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