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	hartrees
Energy at 0K	-189.532757
Energy at 298.15K	-189.535351
HF Energy	-189.310563
Nuclear repulsion energy	70.110464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3309	3180	1.08
2	A'	3149	3026	6.29
3	A'	1500	1441	36.00
4	A'	1355	1302	76.59
5	A'	1247	1199	27.62
6	A'	976	938	140.95
7	A'	536	515	0.05
8	A"	902	867	33.77
9	A"	673	647	6.85

Atom	x (Å)	y (Å)
O1	0.000	0.459
C2	1.070	-0.218
H3	1.008	-1.297
H4	1.976	0.366
O5	-1.176	-0.180

	O1	C2	H3	H4	O5
O1		1.2664	2.0246	1.9785	1.3381
C2	1.2664		1.0810	1.0778	2.2467
H3	2.0246	1.0810		1.9247	2.4530
H4	1.9785	1.0778	1.9247		3.1992
O5	1.3381	2.2467	2.4530	3.1992

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	118.979		O1	C2	H4	114.893
C2	O1	O5	119.195		H3	C2	H4	126.128

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

using model chemistry: B2PLYP/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	0.043
2	C	-0.551
3	H	0.468
4	H	0.473
5	O	-0.434

	x	y	z	Total
	4.068	-0.378	0.000	4.086
CHELPG
AIM
ESP

	x	y	z
x	7.275	-0.076	0.000
y	-0.076	3.244	0.000
z	0.000	0.000	2.616

<r²>	37.616
(<r²>)^1/2	6.133

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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