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	hartrees
Energy at 0K	-190.129654
Energy at 298.15K	-190.132797
HF Energy	-190.129654
Nuclear repulsion energy	75.023947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3749	3555	27.95
2	A	3314	3143	8.05
3	A	3175	3011	9.96
4	A	1463	1387	4.69
5	A	1424	1351	41.18
6	A	1232	1168	32.44
7	A	1180	1119	6.16
8	A	923	876	10.29
9	A	738	699	42.17
10	A	493	467	2.09
11	A	290	275	42.80
12	A	191	181	113.94

Atom	x (Å)	y (Å)	z (Å)
C1	1.131	0.266	0.103
O2	0.067	-0.560	-0.074
O3	-1.129	0.226	-0.078
H4	1.066	1.251	-0.348
H5	2.054	-0.302	0.099
H6	-1.409	0.128	0.847

	C1	O2	O3	H4	H5	H6
C1		1.3585	2.2671	1.0848	1.0839	2.6498
O2	1.3585		1.4314	2.0865	2.0106	1.8713
O3	2.2671	1.4314		2.4376	3.2309	0.9714
H4	1.0848	2.0865	2.4376		1.8937	2.9687
H5	1.0839	2.0106	3.2309	1.8937		3.5683
H6	2.6498	1.8713	0.9714	2.9687	3.5683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	108.679	O2	C1	H4	116.856
O2	C1	H5	110.313	O2	O3	H6	100.544
H4	C1	H5	121.668

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

using model chemistry: mPW1PW91/6-31G*

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	-0.165
2	O	-0.225
3	O	-0.400
4	H	0.181
5	H	0.179
6	H	0.431

	x	y	z	Total
	0.312	0.485	1.302	1.424
CHELPG
AIM
ESP

	x	y	z
x	4.100	-0.157	-0.137
y	-0.157	2.444	-0.159
z	-0.137	-0.159	1.897

<r²>	41.660
(<r²>)^1/2	6.454

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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