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	hartrees
Energy at 0K	-189.614259
Energy at 298.15K	-189.616848
HF Energy	-189.614259
Nuclear repulsion energy	69.894487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3192	0.58
2	A'	3126	3033	3.44
3	A'	1531	1485	32.90
4	A'	1391	1350	15.27
5	A'	1232	1196	19.95
6	A'	924	897	106.66
7	A'	531	516	0.11
8	A"	943	915	32.46
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	2.2492
H3	2.0300	1.0916		1.9399	2.4563
H4	1.9864	1.0889	1.9399		3.2166
O5	1.3492	2.2492	2.4563	3.2166

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	119.118		O1	C2	H4	115.224
C2	O1	O5	118.985		H3	C2	H4	125.657

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

using model chemistry: B3LYP/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	6.834	-0.023	0.000
y	-0.023	3.179	0.000
z	0.000	0.000	2.474

<r²>	37.759
(<r²>)^1/2	6.145

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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