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	hartrees
Energy at 0K	-189.689860
Energy at 298.15K	-189.693138
HF Energy	-189.214119
Nuclear repulsion energy	75.580182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3931	3638	31.79
2	A	3365	3114	6.41
3	A	3224	2983	12.74
4	A	1519	1406	49.89
5	A	1499	1387	11.27
6	A	1264	1170	38.38
7	A	1240	1147	18.22
8	A	982	909	14.49
9	A	810	750	35.80
10	A	519	480	1.79
11	A	308	285	42.30
12	A	210	195	143.90

Atom	x (Å)	y (Å)	z (Å)
C1	1.136	0.254	0.111
O2	0.056	-0.553	-0.070
O3	-1.107	0.241	-0.077
H4	1.050	1.259	-0.274
H5	2.050	-0.311	0.014
H6	-1.502	0.023	0.766

	C1	O2	O3	H4	H5	H6
C1		1.3609	2.2510	1.0793	1.0792	2.7277
O2	1.3609		1.4086	2.0771	2.0104	1.8596
O3	2.2510	1.4086		2.3933	3.2063	0.9556
H4	1.0793	2.0771	2.3933		1.8836	3.0200
H5	1.0792	2.0104	3.2063	1.8836		3.6460
H6	2.7277	1.8596	0.9556	3.0200	3.6460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	108.725	O2	C1	H4	116.209
O2	C1	H5	110.425	O2	O3	H6	102.019
H4	C1	H5	121.534

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

using model chemistry: CISD/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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All results from a given calculation for CH2OOH (CH2OOH radical)

using model chemistry: CISD/6-311G*

States and conformations

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