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	hartrees
Energy at 0K	-189.614260
Energy at 298.15K	-189.616849
HF Energy	-189.614260
Nuclear repulsion energy	69.894890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	3191	0.58
2	A'	3125	3032	3.43
3	A'	1531	1486	32.98
4	A'	1392	1351	15.25
5	A'	1233	1196	19.95
6	A'	924	897	106.63
7	A'	531	516	0.11
8	A"	943	915	32.44
9	A"	669	649	4.79

Atom	x (Å)	y (Å)
O1	0.000	0.462
C2	1.071	-0.204
H3	1.018	-1.294
H4	1.985	0.387
O5	-1.178	-0.195

	O1	C2	H3	H4	O5
O1		1.2609	2.0300	1.9864	1.3492
C2	1.2609		1.0916	1.0889	2.2490
H3	2.0300	1.0916		1.9399	2.4561
H4	1.9864	1.0889	1.9399		3.2165
O5	1.3492	2.2490	2.4561	3.2165

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	119.118		O1	C2	H4	115.225
C2	O1	O5	118.972		H3	C2	H4	125.657

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	0.036
2	C	0.973
3	H	-0.235
4	H	-0.301
5	O	-0.473

	x	y	z	Total
	4.276	-0.371	0.000	4.292
CHELPG
AIM
ESP

	x	y	z
x	6.833	-0.023	0.000
y	-0.023	3.178	0.000
z	0.000	0.000	2.474

<r²>	37.758
(<r²>)^1/2	6.145

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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