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	hartrees
Energy at 0K	-190.129305
Energy at 298.15K	-190.132365
HF Energy	-189.922192
Nuclear repulsion energy	74.653685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3763	3610	37.10
2	A	3298	3164	3.23
3	A	3152	3024	7.37
4	A	1448	1389	3.49
5	A	1377	1321	44.04
6	A	1208	1159	28.34
7	A	1155	1108	11.83
8	A	868	833	9.80
9	A	682	654	45.02
10	A	486	466	1.60
11	A	271	260	34.95
12	A	170	163	101.51

Atom	x (Å)	y (Å)	z (Å)
C1	1.145	0.256	0.105
O2	0.063	-0.554	-0.067
O3	-1.126	0.235	-0.081
H4	1.064	1.267	-0.267
H5	2.063	-0.307	0.025
H6	-1.492	0.052	0.793

	C1	O2	O3	H4	H5	H6
C1		1.3629	2.2795	1.0804	1.0793	2.7337
O2	1.3629		1.4273	2.0876	2.0171	1.8776
O3	2.2795	1.4273		2.4281	3.2366	0.9650
H4	1.0804	2.0876	2.4281		1.8874	3.0220
H5	1.0793	2.0171	3.2366	1.8874		3.6548
H6	2.7337	1.8776	0.9650	3.0220	3.6548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	109.544	O2	C1	H4	116.926
O2	C1	H5	110.833	O2	O3	H6	101.667
H4	C1	H5	121.827

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

using model chemistry: B2PLYP/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	-0.104
2	O	-0.135
3	O	-0.225
4	H	0.108
5	H	0.111
6	H	0.245

	x	y	z
x	4.665	-0.117	-0.140
y	-0.117	2.952	-0.091
z	-0.140	-0.091	2.619

<r²>	42.195
(<r²>)^1/2	6.496

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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