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	hartrees
Energy at 0K	-190.203971
Energy at 298.15K	-190.207036
HF Energy	-190.203971
Nuclear repulsion energy	75.302192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3811	3646	35.64
2	A	3292	3149	2.22
3	A	3149	3012	7.61
4	A	1446	1383	6.30
5	A	1411	1350	41.66
6	A	1225	1172	42.58
7	A	1179	1128	5.05
8	A	942	901	14.03
9	A	654	626	46.59
10	A	502	480	1.82
11	A	263	251	35.77
12	A	165	158	101.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.142	0.252	0.104
O2	0.058	-0.548	-0.067
O3	-1.119	0.234	-0.080
H4	1.066	1.268	-0.262
H5	2.060	-0.315	0.031
H6	-1.494	0.050	0.788

	C1	O2	O3	H4	H5	H6
C1		1.3575	2.2686	1.0826	1.0813	2.7310
O2	1.3575		1.4134	2.0855	2.0175	1.8707
O3	2.2686	1.4134		2.4242	3.2281	0.9627
H4	1.0826	2.0855	2.4242		1.8920	3.0230
H5	1.0813	2.0175	3.2281	1.8920		3.6522
H6	2.7310	1.8707	0.9627	3.0230	3.6522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	109.900	O2	C1	H4	117.008
O2	C1	H5	111.136	O2	O3	H6	102.196
H4	C1	H5	121.936

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

using model chemistry: wB97X-D/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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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	-0.598
2	O	-0.191
3	O	-0.227
4	H	0.423
5	H	0.373
6	H	0.220

	x	y	z	Total
	0.225	0.407	1.104	1.198
CHELPG
AIM
ESP

	x	y	z
x	5.157	-0.067	-0.099
y	-0.067	3.583	0.052
z	-0.099	0.052	3.563

<r²>	41.917
(<r²>)^1/2	6.474

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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