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	hartrees
Energy at 0K	-189.676232
Energy at 298.15K	-189.678825
HF Energy	-189.676232
Nuclear repulsion energy	70.168496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	3167	0.47
2	A'	3118	3021	3.10
3	A'	1545	1497	30.73
4	A'	1404	1361	17.24
5	A'	1247	1208	18.34
6	A'	920	892	106.90
7	A'	531	514	0.09
8	A"	953	923	30.84
9	A"	676	655	4.56

Atom	x (Å)	y (Å)
O1	0.000	0.458
C2	1.068	-0.196
H3	1.028	-1.279
H4	1.973	0.394
O5	-1.176	-0.200

	O1	C2	H3	H4	O5
O1		1.2525	2.0177	1.9739	1.3474
C2	1.2525		1.0828	1.0801	2.2445
H3	2.0177	1.0828		1.9205	2.4544
H4	1.9739	1.0801	1.9205		3.2045
O5	1.3474	2.2445	2.4544	3.2045

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	119.360		O1	C2	H4	115.409
C2	O1	O5	119.336		H3	C2	H4	125.231

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

using model chemistry: B3LYP/aug-cc-pVQZ

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	-0.180
2	C	-0.440
3	H	0.502
4	H	0.560
5	O	-0.441

	x	y	z	Total
	4.278	-0.331	0.000	4.291
CHELPG
AIM
ESP

	x	y	z
x	6.807	-0.019	0.000
y	-0.019	3.269	0.000
z	0.000	0.000	2.638

<r²>	37.540
(<r²>)^1/2	6.127

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

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

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