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	hartrees
Energy at 0K	-189.448803
Energy at 298.15K	-189.451423
HF Energy	-189.448803
Nuclear repulsion energy	70.695276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	3164	0.75
2	A'	3136	3015	3.84
3	A'	1566	1506	41.01
4	A'	1409	1355	14.06
5	A'	1250	1201	24.79
6	A'	981	943	116.02
7	A'	538	517	0.08
8	A"	948	912	32.97
9	A"	690	663	4.96

Atom	x (Å)	y (Å)
O1	0.000	0.453
C2	1.059	-0.211
H3	1.004	-1.294
H4	1.970	0.374
O5	-1.166	-0.180

	O1	C2	H3	H4	O5
O1		1.2502	2.0151	1.9716	1.3273
C2	1.2502		1.0848	1.0818	2.2259
H3	2.0151	1.0848		1.9270	2.4393
H4	1.9716	1.0818	1.9270		3.1848
O5	1.3273	2.2259	2.4393	3.1848

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	119.143		O1	C2	H4	115.252
C2	O1	O5	119.418		H3	C2	H4	125.606

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

using model chemistry: PBE1PBE/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	0.086
2	C	-0.463
3	H	0.428
4	H	0.430
5	O	-0.481

	x	y	z	Total
	4.212	-0.362	0.000	4.228
CHELPG
AIM
ESP

	x	y	z
x	6.673	-0.070	0.000
y	-0.070	3.181	0.000
z	0.000	0.000	2.552

<r²>	37.071
(<r²>)^1/2	6.089

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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