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	hartrees
Energy at 0K	-189.204960
Energy at 298.15K	-189.208345
HF Energy	-189.204960
Nuclear repulsion energy	76.129461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4121	4121	67.09
2	A	3420	3420	6.03
3	A	3278	3278	18.54
4	A	1561	1561	60.46
5	A	1540	1540	4.25
6	A	1291	1291	10.26
7	A	1287	1287	56.83
8	A	1042	1042	26.42
9	A	830	830	26.97
10	A	536	536	1.74
11	A	305	305	40.87
12	A	255	255	113.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.133	0.249	0.106
O2	0.043	-0.547	-0.069
O3	-1.100	0.233	-0.077
H4	1.066	1.249	-0.297
H5	2.047	-0.323	0.044
H6	-1.462	0.087	0.785

	C1	O2	O3	H4	H5	H6
C1		1.3610	2.2406	1.0803	1.0801	2.6881
O2	1.3610		1.3836	2.0791	2.0197	1.8434
O3	2.2406	1.3836		2.4023	3.1981	0.9467
H4	1.0803	2.0791	2.4023		1.8846	2.9857
H5	1.0801	2.0197	3.1981	1.8846		3.6104
H6	2.6881	1.8434	0.9467	2.9857	3.6104

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	109.447	O2	C1	H4	116.318
O2	C1	H5	111.144	O2	O3	H6	102.964
H4	C1	H5	121.471

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

using model chemistry: ROHF/aug-cc-pVDZ

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	0.711
2	O	-0.424
3	O	-0.254
4	H	-0.098
5	H	-0.146
6	H	0.209

	x	y	z	Total
	0.384	0.496	1.202	1.356
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>	41.254
(<r²>)^1/2	6.423

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

using model chemistry: ROHF/aug-cc-pVDZ

States and conformations

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