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	hartrees
Energy at 0K	-189.399754
Energy at 298.15K	-189.402329
HF Energy	-189.226676
Nuclear repulsion energy	69.907876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3359	3188	0.53
2	A'	3201	3038	4.29
3	A'	1512	1435	24.73
4	A'	1365	1295	75.35
5	A'	1264	1200	21.03
6	A'	1028	976	82.91
7	A'	540	513	0.33
8	A"	842	799	40.56
9	A"	672	638	8.73

Atom	x (Å)	y (Å)
O1	0.000	0.459
C2	1.075	-0.232
H3	1.000	-1.313
H4	1.989	0.343
O5	-1.180	-0.164

	O1	C2	H3	H4	O5
O1		1.2777	2.0348	1.9927	1.3344
C2	1.2777		1.0835	1.0805	2.2552
H3	2.0348	1.0835		1.9291	2.4634
H4	1.9927	1.0805	1.9291		3.2094
O5	1.3344	2.2552	2.4634	3.2094

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	118.800		O1	C2	H4	115.091
C2	O1	O5	119.369		H3	C2	H4	126.109

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

using model chemistry: B2PLYP/6-31G*

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	-0.025
2	C	-0.051
3	H	0.199
4	H	0.199
5	O	-0.323

	x	y	z	Total
	3.726	-0.424	0.000	3.750
CHELPG
AIM
ESP

	x	y	z
x	5.904	-0.070	0.000
y	-0.070	2.243	0.000
z	0.000	0.000	1.286

<r²>	37.400
(<r²>)^1/2	6.116

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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