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	hartrees
Energy at 0K	-190.170460
Energy at 298.15K	-190.173549
HF Energy	-190.170460
Nuclear repulsion energy	75.077918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3782	3624	31.31
2	A	3309	3171	2.13
3	A	3154	3022	7.50
4	A	1422	1363	4.51
5	A	1401	1343	38.33
6	A	1210	1160	38.02
7	A	1152	1104	5.54
8	A	908	870	12.76
9	A	645	618	44.63
10	A	492	471	2.34
11	A	270	259	34.11
12	A	190	182	102.47

Atom	x (Å)	y (Å)	z (Å)
C1	1.131	0.264	0.091
O2	0.066	-0.560	-0.072
O3	-1.129	0.221	-0.077
H4	1.062	1.263	-0.337
H5	2.059	-0.301	0.135
H6	-1.400	0.158	0.851

	C1	O2	O3	H4	H5	H6
C1		1.3564	2.2671	1.0887	1.0879	2.6446
O2	1.3564		1.4279	2.0938	2.0204	1.8753
O3	2.2671	1.4279		2.4404	3.2381	0.9684
H4	1.0887	2.0938	2.4404		1.9145	2.9482
H5	1.0879	2.0204	3.2381	1.9145		3.5621
H6	2.6446	1.8753	0.9684	2.9482	3.5621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	109.000	O2	C1	H4	117.402
O2	C1	H5	111.026	O2	O3	H6	101.261
H4	C1	H5	123.183

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.616
2	O	-0.258
3	O	-0.223
4	H	-0.139
5	H	-0.188
6	H	0.191

	x	y	z	Total
	0.355	0.469	1.148	1.290
CHELPG
AIM
ESP

	x	y	z
x	5.212	-0.076	-0.131
y	-0.076	3.501	0.046
z	-0.131	0.046	3.493

<r²>	42.114
(<r²>)^1/2	6.490

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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