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	hartrees
Energy at 0K	-190.268381
Energy at 298.15K	-190.271274
HF Energy	-190.268381
Nuclear repulsion energy	74.516891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3730	3605	29.04
2	A	3266	3157	3.88
3	A	3123	3018	5.83
4	A	1436	1388	1.74
5	A	1361	1315	36.36
6	A	1190	1150	20.69
7	A	1133	1096	10.79
8	A	841	813	12.45
9	A	609	589	45.24
10	A	476	460	3.22
11	A	218	210	43.30
12	A	147	142	100.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.136	0.268	0.086
O2	0.080	-0.561	-0.084
O3	-1.150	0.221	-0.069
H4	1.090	1.248	-0.368
H5	2.055	-0.285	0.214
H6	-1.397	0.147	0.865

	C1	O2	O3	H4	H5	H6
C1		1.3531	2.2909	1.0809	1.0801	2.6521
O2	1.3531		1.4572	2.0912	2.0166	1.8924
O3	2.2909	1.4572		2.4812	3.2565	0.9688
H4	1.0809	2.0912	2.4812		1.9023	2.9853
H5	1.0801	2.0166	3.2565	1.9023		3.5389
H6	2.6521	1.8924	0.9688	2.9853	3.5389

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	109.152	O2	C1	H4	118.005
O2	C1	H5	111.450	O2	O3	H6	100.594
H4	C1	H5	123.345

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

using model chemistry: B3LYP/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	-0.113
2	O	-0.107
3	O	-0.209
4	H	0.096
5	H	0.104
6	H	0.228

	x	y	z	Total
	0.390	0.458	1.265	1.401
CHELPG
AIM
ESP

	x	y	z
x	4.893	-0.110	-0.154
y	-0.110	2.953	-0.104
z	-0.154	-0.104	2.686

<r²>	42.484
(<r²>)^1/2	6.518

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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