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	hartrees
Energy at 0K	-189.466317
Energy at 298.15K	-189.468935
HF Energy	-189.466317
Nuclear repulsion energy	70.660165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	3165	0.68
2	A'	3136	3016	3.73
3	A'	1563	1504	39.91
4	A'	1409	1355	14.32
5	A'	1249	1201	23.69
6	A'	972	935	115.47
7	A'	538	518	0.07
8	A"	949	913	32.84
9	A"	689	663	4.97

Atom	x (Å)	y (Å)
O1	0.000	0.453
C2	1.060	-0.209
H3	1.006	-1.292
H4	1.970	0.375
O5	-1.167	-0.182

	O1	C2	H3	H4	O5
O1		1.2502	2.0149	1.9717	1.3287
C2	1.2502		1.0844	1.0814	2.2273
H3	2.0149	1.0844		1.9259	2.4404
H4	1.9717	1.0814	1.9259		3.1862
O5	1.3287	2.2273	2.4404	3.1862

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	119.155		O1	C2	H4	115.288
C2	O1	O5	119.429		H3	C2	H4	125.557

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

using model chemistry: HSEh1PBE/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	0.080
2	C	-0.431
3	H	0.415
4	H	0.415
5	O	-0.480

	x	y	z	Total
	4.211	-0.358	0.000	4.226
CHELPG
AIM
ESP

	x	y	z
x	6.679	-0.065	0.000
y	-0.065	3.182	0.000
z	0.000	0.000	2.555

<r²>	37.102
(<r²>)^1/2	6.091

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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