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	hartrees
Energy at 0K	-189.656812
Energy at 298.15K	-189.659407
HF Energy	-189.656812
Nuclear repulsion energy	70.201943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3159	0.55
2	A'	3116	3013	3.20
3	A'	1547	1496	31.89
4	A'	1406	1359	16.13
5	A'	1247	1206	19.08
6	A'	927	896	106.76
7	A'	531	514	0.07
8	A"	952	921	32.31
9	A"	676	654	4.59

Atom	x (Å)	y (Å)
O1	0.000	0.457
C2	1.068	-0.198
H3	1.027	-1.280
H4	1.973	0.392
O5	-1.176	-0.198

	O1	C2	H3	H4	O5
O1		1.2523	2.0179	1.9745	1.3458
C2	1.2523		1.0834	1.0807	2.2434
H3	2.0179	1.0834		1.9217	2.4538
H4	1.9745	1.0807	1.9217		3.2039
O5	1.3458	2.2434	2.4538	3.2039

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	119.337		O1	C2	H4	115.429
C2	O1	O5	119.366		H3	C2	H4	125.234

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.001
2	C	0.095
3	H	0.198
4	H	0.197
5	O	-0.489

	x	y	z	Total
	4.296	-0.348	0.000	4.310
CHELPG
AIM
ESP

	x	y	z
x	6.652	-0.014	0.000
y	-0.014	3.080	0.000
z	0.000	0.000	2.417

<r²>	37.503
(<r²>)^1/2	6.124

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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