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	hartrees
Energy at 0K	-189.469793
Energy at 298.15K	-189.472339
HF Energy	-189.469793
Nuclear repulsion energy	69.634854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3171	0.38
2	A'	3051	3017	2.38
3	A'	1456	1440	30.64
4	A'	1333	1318	24.12
5	A'	1196	1183	19.24
6	A'	958	947	74.75
7	A'	523	517	0.42
8	A"	840	831	35.08
9	A"	651	644	8.80

Atom	x (Å)	y (Å)
O1	0.000	0.461
C2	1.078	-0.223
H3	1.019	-1.313
H4	1.990	0.372
O5	-1.184	-0.176

	O1	C2	H3	H4	O5
O1		1.2761	2.0452	1.9915	1.3446
C2	1.2761		1.0914	1.0884	2.2627
H3	2.0452	1.0914		1.9437	2.4797
H4	1.9915	1.0884	1.9437		3.2208
O5	1.3446	2.2627	2.4797	3.2208

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	119.306		O1	C2	H4	114.526
C2	O1	O5	119.378		H3	C2	H4	126.168

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	0.093
2	C	-0.405
3	H	0.378
4	H	0.380
5	O	-0.445

	x	y	z	Total
	3.796	-0.356	0.000	3.813
CHELPG
AIM
ESP

	x	y	z
x	6.940	-0.085	0.000
y	-0.085	3.440	0.000
z	0.000	0.000	2.704

<r²>	38.022
(<r²>)^1/2	6.166

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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