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	hartrees
Energy at 0K	-190.127529
Energy at 298.15K	-190.130516
HF Energy	-190.127529
Nuclear repulsion energy	74.675065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3777	3626	38.84
2	A	3301	3169	2.59
3	A	3154	3028	6.33
4	A	1435	1378	3.42
5	A	1371	1316	35.84
6	A	1203	1155	32.65
7	A	1149	1103	8.52
8	A	875	840	14.44
9	A	651	626	49.09
10	A	481	462	2.36
11	A	238	229	43.81
12	A	171	164	131.19

Atom	x (Å)	y (Å)	z (Å)
C1	1.138	0.262	0.101
O2	0.072	-0.556	-0.090
O3	-1.135	0.237	-0.067
H4	1.088	1.259	-0.326
H5	2.057	-0.312	0.156
H6	-1.469	0.029	0.821

	C1	O2	O3	H4	H5	H6
C1		1.3575	2.2799	1.0854	1.0846	2.7150
O2	1.3575		1.4444	2.0930	2.0153	1.8835
O3	2.2799	1.4444		2.4606	3.2468	0.9709
H4	1.0854	2.0930	2.4606		1.9072	3.0604
H5	1.0846	2.0153	3.2468	1.9072		3.6046
H6	2.7150	1.8835	0.9709	3.0604	3.6046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	108.881	O2	C1	H4	117.483
O2	C1	H5	110.730	O2	O3	H6	100.656
H4	C1	H5	123.018

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

using model chemistry: B3PW91/6-31+G**

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	-0.233
2	O	-0.115
3	O	-0.348
4	H	0.167
5	H	0.164
6	H	0.365

	x	y	z	Total
	0.345	0.268	1.239	1.314
CHELPG
AIM
ESP

	x	y	z
x	4.860	-0.069	-0.083
y	-0.069	3.092	0.017
z	-0.083	0.017	3.025

<r²>	42.470
(<r²>)^1/2	6.517

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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