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	hartrees
Energy at 0K	-186.852814
Energy at 298.15K	-186.855132
HF Energy	-186.852814
Nuclear repulsion energy	68.075941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3620	3194	3.65
2	A'	3403	3002	58.08
3	A'	1567	1382	11.29
4	A'	1480	1305	22.23
5	A'	1298	1145	4.78
6	A'	1141	1007	8.40
7	A'	515	454	1.32
8	A"	683	602	21.32
9	A"	562	496	45.60

Atom	x (Å)	y (Å)
O1	0.000	0.478
C2	1.101	-0.285
H3	1.021	-1.379
H4	2.050	0.259
O5	-1.209	-0.124

	O1	C2	H3	H4	O5
O1		1.3391	2.1188	2.0619	1.3507
C2	1.3391		1.0965	1.0945	2.3156
H3	2.1188	1.0965		1.9342	2.5594
H4	2.0619	1.0945	1.9342		3.2820
O5	1.3507	2.3156	2.5594	3.2820

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	120.579		O1	C2	H4	115.460
C2	O1	O5	118.828		H3	C2	H4	123.961

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

using model chemistry: PBE1PBE/STO-3G

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	0.005
2	C	-0.075
3	H	0.104
4	H	0.105
5	O	-0.139

	x	y	z	Total
	1.858	-0.365	0.000	1.894
CHELPG
AIM
ESP

	x	y	z
x	3.738	-0.156	0.000
y	-0.156	1.117	0.000
z	0.000	0.000	0.458

<r²>	38.051
(<r²>)^1/2	6.169

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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