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	hartrees
Energy at 0K	-189.166405
Energy at 298.15K	-189.169759
HF Energy	-189.166405
Nuclear repulsion energy	76.035393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4077	3663	67.14
2	A	3453	3102	13.85
3	A	3321	2984	20.04
4	A	1588	1427	43.10
5	A	1567	1408	31.26
6	A	1315	1181	6.59
7	A	1307	1174	57.70
8	A	1054	947	22.19
9	A	888	798	22.18
10	A	532	478	2.00
11	A	299	269	41.42
12	A	240	215	136.18

Atom	x (Å)	y (Å)	z (Å)
C1	-1.135	0.248	0.114
O2	-0.046	-0.545	-0.075
O3	1.100	0.242	-0.073
H4	-1.072	1.240	-0.291
H5	-2.040	-0.323	0.027
H6	1.495	0.021	0.762

	C1	O2	O3	H4	H5	H6
C1		1.3606	2.2425	1.0736	1.0737	2.7186
O2	1.3606		1.3903	2.0709	2.0092	1.8431
O3	2.2425	1.3903		2.4002	3.1918	0.9504
H4	1.0736	2.0709	2.4002		1.8657	3.0313
H5	1.0737	2.0092	3.1918	1.8657		3.6277
H6	2.7186	1.8431	0.9504	3.0313	3.6277

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	109.211	O2	C1	H4	116.087
O2	C1	H5	110.699	O2	O3	H6	102.258
H4	C1	H5	120.647

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

using model chemistry: HF/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	-0.070
2	O	-0.314
3	O	-0.438
4	H	0.180
5	H	0.178
6	H	0.464

	x	y	z	Total
	-0.384	0.459	1.356	1.482
CHELPG
AIM
ESP

	x	y	z
x	3.730	0.291	0.192
y	0.291	2.325	-0.168
z	0.192	-0.168	1.686

<r²>	41.031
(<r²>)^1/2	6.406

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

using model chemistry: HF/6-31G*

States and conformations

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