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	hartrees
Energy at 0K	-190.129273
Energy at 298.15K	-190.132351
HF Energy	-190.129273
Nuclear repulsion energy	75.072607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3763	3617	28.12
2	A	3277	3151	5.29
3	A	3132	3012	8.00
4	A	1432	1377	2.40
5	A	1402	1348	41.37
6	A	1213	1167	28.48
7	A	1157	1112	5.01
8	A	905	870	9.90
9	A	696	669	40.39
10	A	489	470	1.95
11	A	281	270	30.16
12	A	167	160	101.37

Atom	x (Å)	y (Å)	z (Å)
C1	1.128	0.269	0.093
O2	0.069	-0.562	-0.068
O3	-1.133	0.215	-0.079
H4	1.064	1.249	-0.368
H5	2.055	-0.293	0.126
H6	-1.368	0.204	0.860

	C1	O2	O3	H4	H5	H6
C1		1.3552	2.2682	1.0857	1.0849	2.6119
O2	1.3552		1.4318	2.0880	2.0136	1.8747
O3	2.2682	1.4318		2.4453	3.2354	0.9680
H4	1.0857	2.0880	2.4453		1.8993	2.9182
H5	1.0849	2.0136	3.2354	1.8993		3.5364
H6	2.6119	1.8747	0.9680	2.9182	3.5364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	108.915	O2	C1	H4	117.189
O2	C1	H5	110.734	O2	O3	H6	100.963
H4	C1	H5	122.088

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.223
2	O	-0.103
3	O	-0.312
4	H	0.153
5	H	0.153
6	H	0.332

	x	y	z	Total
	0.299	0.552	1.191	1.346
CHELPG
AIM
ESP

	x	y	z
x	4.366	-0.130	-0.123
y	-0.130	2.705	-0.120
z	-0.123	-0.120	2.250

<r²>	41.598
(<r²>)^1/2	6.450

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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