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	hartrees
Energy at 0K	-190.245110
Energy at 298.15K	-190.248067
HF Energy	-190.245110
Nuclear repulsion energy	74.436657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3744	3620	29.57
2	A	3260	3152	5.30
3	A	3115	3012	6.69
4	A	1432	1384	1.87
5	A	1363	1317	34.66
6	A	1192	1152	21.70
7	A	1134	1096	12.65
8	A	841	813	10.91
9	A	652	630	47.20
10	A	480	464	2.36
11	A	237	229	40.86
12	A	156	151	118.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.139	0.268	0.095
O2	0.078	-0.560	-0.084
O3	-1.147	0.226	-0.070
H4	1.086	1.252	-0.355
H5	2.060	-0.297	0.171
H6	-1.421	0.108	0.852

	C1	O2	O3	H4	H5	H6
C1		1.3580	2.2927	1.0837	1.0828	2.6742
O2	1.3580		1.4561	2.0921	2.0155	1.8891
O3	2.2927	1.4561		2.4746	3.2584	0.9690
H4	1.0837	2.0921	2.4746		1.9037	3.0087
H5	1.0828	2.0155	3.2584	1.9037		3.5696
H6	2.6742	1.8891	0.9690	3.0087	3.5696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	109.069	O2	C1	H4	117.478
O2	C1	H5	110.821	O2	O3	H6	100.406
H4	C1	H5	122.974

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

using model chemistry: B3LYP/6-311G**

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	-0.102
2	O	-0.159
3	O	-0.246
4	H	0.118
5	H	0.120
6	H	0.269

	x	y	z	Total
	0.347	0.431	1.325	1.436
CHELPG
AIM
ESP

	x	y	z
x	4.544	-0.109	-0.179
y	-0.109	2.628	-0.138
z	-0.179	-0.138	2.283

<r²>	42.472
(<r²>)^1/2	6.517

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

using model chemistry: B3LYP/6-311G**

States and conformations

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