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	hartrees
Energy at 0K	-38.395337
Energy at 298.15K	-38.398233
HF Energy	-38.395337
Nuclear repulsion energy	43.366054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4005	3655	65.07
2	A	3431	3130	6.57
3	A	3264	2979	18.35
4	A	1541	1406	64.31
5	A	1508	1376	12.83
6	A	1267	1156	16.85
7	A	1204	1098	57.37
8	A	979	893	29.42
9	A	740	675	33.75
10	A	471	429	10.89
11	A	222	202	42.71
12	A	77	71	217.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.189	0.238	-0.081
O2	-0.045	-0.558	0.042
O3	1.106	0.308	-0.015
H4	-1.103	1.250	0.272
H5	-2.081	-0.351	0.032
H6	1.830	-0.318	-0.034

	C1	O2	O3	H4	H5	H6
C1		1.3991	2.2971	1.0754	1.0751	3.0697
O2	1.3991		1.4415	2.1073	2.0469	1.8915
O3	2.2971	1.4415		2.4183	3.2551	0.9566
H4	1.0754	2.1073	2.4183		1.8915	3.3390
H5	1.0751	2.0469	3.2551	1.8915		3.9117
H6	3.0697	1.8915	0.9566	3.3390	3.9117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	107.918	O2	C1	H4	116.156
O2	C1	H5	110.973	O2	O3	H6	102.244
H4	C1	H5	123.183

All results from a given calculation for CH₂OOH (CH2OOH radical)

using model chemistry: HF/CEP-121G

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.059
2	O	-0.240
3	O	-0.388
4	H	0.149
5	H	0.147
6	H	0.390

	x	y	z	Total
	0.003	-0.289	0.314	0.426
CHELPG
AIM
ESP

	x	y	z
x	4.404	0.309	-0.046
y	0.309	2.618	0.054
z	-0.046	0.054	1.621

<r²>	36.817
(<r²>)^1/2	6.068

All results from a given calculation for CH2OOH (CH2OOH radical)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for CH₂OOH (CH2OOH radical)