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	hartrees
Energy at 0K	-190.117456
Energy at 298.15K	-190.120583
HF Energy	-190.117456
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3780	3585	33.85
2	A	3305	3135	8.83
3	A	3166	3003	10.34
4	A	1466	1390	7.76
5	A	1437	1363	44.31
6	A	1239	1175	35.92
7	A	1194	1133	5.30
8	A	946	897	11.27
9	A	759	720	42.69
10	A	502	476	1.72
11	A	280	265	45.25
12	A	173	164	117.53

Atom	x (Å)	y (Å)	z (Å)
C1	1.142	0.254	0.111
O2	0.058	-0.551	-0.070
O3	-1.119	0.237	-0.080
H4	1.064	1.265	-0.280
H5	2.058	-0.319	0.015
H6	-1.485	0.040	0.795

	C1	O2	O3	H4	H5	H6
C1		1.3625	2.2685	1.0868	1.0853	2.7227
O2	1.3625		1.4156	2.0869	2.0155	1.8646
O3	2.2685	1.4156		2.4210	3.2263	0.9689
H4	1.0868	2.0869	2.4210		1.8937	3.0255
H5	1.0853	2.0155	3.2263	1.8937		3.6455
H6	2.7227	1.8646	0.9689	3.0255	3.6455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	109.470	O2	C1	H4	116.410
O2	C1	H5	110.341	O2	O3	H6	101.225
H4	C1	H5	121.347

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

using model chemistry: wB97X-D/6-31G*

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	-0.168
2	O	-0.221
3	O	-0.402
4	H	0.179
5	H	0.177
6	H	0.434

	x	y	z	Total
	0.215	0.426	1.265	1.352
CHELPG
AIM
ESP

	x	y	z
x	4.066	-0.154	-0.144
y	-0.154	2.464	-0.156
z	-0.144	-0.156	1.860

<r²>	41.654
(<r²>)^1/2	6.454

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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