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	hartrees
Energy at 0K	-190.124701
Energy at 298.15K	-190.127776
HF Energy	-190.124701
Nuclear repulsion energy	75.135956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3753	3607	41.63
2	A	3295	3167	3.85
3	A	3142	3020	7.39
4	A	1413	1358	8.70
5	A	1388	1334	34.71
6	A	1227	1179	36.82
7	A	1157	1112	3.02
8	A	908	873	10.62
9	A	708	681	41.72
10	A	488	469	1.81
11	A	283	272	34.12
12	A	157	151	107.85

Atom	x (Å)	y (Å)	z (Å)
C1	1.130	0.264	0.104
O2	0.067	-0.558	-0.069
O3	-1.125	0.226	-0.081
H4	1.045	1.269	-0.315
H5	2.059	-0.306	0.059
H6	-1.424	0.109	0.835

	C1	O2	O3	H4	H5	H6
C1		1.3550	2.2635	1.0916	1.0904	2.6614
O2	1.3550		1.4271	2.0867	2.0111	1.8671
O3	2.2635	1.4271		2.4195	3.2309	0.9710
H4	1.0916	2.0867	2.4195		1.9095	2.9606
H5	1.0904	2.0111	3.2309	1.9095		3.5920
H6	2.6614	1.8671	0.9710	2.9606	3.5920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	108.865	O2	C1	H4	116.643
O2	C1	H5	110.183	O2	O3	H6	100.534
H4	C1	H5	122.122

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

using model chemistry: B1B95/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	-0.001
2	O	-0.142
3	O	-0.144
4	H	0.050
5	H	0.050
6	H	0.186

	x	y	z	Total
	0.098	0.390	1.196	1.262
CHELPG
AIM
ESP

	x	y	z
x	4.243	-0.141	-0.174
y	-0.141	2.518	-0.141
z	-0.174	-0.141	1.997

<r²>	41.621
(<r²>)^1/2	6.451

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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