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	hartrees
Energy at 0K	-189.253471
Energy at 298.15K	-189.256834
HF Energy	-189.253471
Nuclear repulsion energy	76.367708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4111	4111	68.33
2	A	3404	3404	5.86
3	A	3270	3270	17.99
4	A	1569	1569	41.60
5	A	1550	1550	26.13
6	A	1309	1309	21.22
7	A	1300	1300	46.67
8	A	1056	1056	27.88
9	A	827	827	27.59
10	A	536	536	1.65
11	A	303	303	33.37
12	A	239	239	119.21

Atom	x (Å)	y (Å)	z (Å)
C1	1.133	0.246	0.105
O2	0.045	-0.542	-0.067
O3	-1.098	0.233	-0.077
H4	1.067	1.245	-0.278
H5	2.040	-0.321	0.032
H6	-1.477	0.069	0.771

	C1	O2	O3	H4	H5	H6
C1		1.3543	2.2380	1.0723	1.0720	2.6990
O2	1.3543		1.3807	2.0694	2.0099	1.8416
O3	2.2380	1.3807		2.3977	3.1881	0.9439
H4	1.0723	2.0694	2.3977		1.8695	2.9923
H5	1.0720	2.0099	3.1881	1.8695		3.6145
H6	2.6990	1.8416	0.9439	2.9923	3.6145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	109.817	O2	C1	H4	116.558
O2	C1	H5	111.332	O2	O3	H6	103.174
H4	C1	H5	121.351

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

using model chemistry: ROHF/aug-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	-0.716
2	O	-0.235
3	O	-0.260
4	H	0.492
5	H	0.477
6	H	0.242

	x	y	z	Total
	0.323	0.444	1.169	1.292
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	41.070
(<r²>)^1/2	6.409

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

using model chemistry: ROHF/aug-cc-pVTZ

States and conformations

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