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	hartrees
Energy at 0K	-189.416175
Energy at 298.15K	-189.418786
HF Energy	-189.416175
Nuclear repulsion energy	70.723948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3317	3179	0.44
2	A'	3156	3025	1.96
3	A'	1563	1498	36.29
4	A'	1418	1359	13.72
5	A'	1266	1214	23.05
6	A'	994	952	102.77
7	A'	548	525	0.29
8	A"	896	859	42.59
9	A"	692	664	5.26

Atom	x (Å)	y (Å)
O1	0.000	0.450
C2	1.061	-0.218
H3	0.996	-1.302
H4	1.973	0.365
O5	-1.167	-0.169

	O1	C2	H3	H4	O5
O1		1.2539	2.0154	1.9753	1.3212
C2	1.2539		1.0858	1.0825	2.2288
H3	2.0154	1.0858		1.9319	2.4418
H4	1.9753	1.0825	1.9319		3.1856
O5	1.3212	2.2288	2.4418	3.1856

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	118.765		O1	C2	H4	115.242
C2	O1	O5	119.852		H3	C2	H4	125.993

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

using model chemistry: PBE1PBE/6-311G*

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	0.029
2	C	-0.186
3	H	0.242
4	H	0.249
5	O	-0.333

	x	y	z	Total
	4.037	-0.366	0.000	4.053
CHELPG
AIM
ESP

	x	y	z
x	5.662	-0.062	0.000
y	-0.062	2.294	0.000
z	0.000	0.000	1.404

<r²>	36.904
(<r²>)^1/2	6.075

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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