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	hartrees
Energy at 0K	-190.213082
Energy at 298.15K	-190.216174
HF Energy	-190.213082
Nuclear repulsion energy	75.275144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3797	3643	33.69
2	A	3291	3157	3.26
3	A	3147	3019	7.42
4	A	1439	1380	4.26
5	A	1404	1346	41.48
6	A	1222	1172	35.18
7	A	1166	1119	4.53
8	A	922	885	12.40
9	A	658	631	46.39
10	A	493	472	2.05
11	A	275	263	36.10
12	A	180	173	100.48

Atom	x (Å)	y (Å)	z (Å)
C1	1.130	0.263	0.092
O2	0.067	-0.558	-0.069
O3	-1.128	0.221	-0.079
H4	1.057	1.259	-0.323
H5	2.054	-0.296	0.112
H6	-1.403	0.151	0.843

	C1	O2	O3	H4	H5	H6
C1		1.3521	2.2642	1.0809	1.0804	2.6445
O2	1.3521		1.4263	2.0841	2.0121	1.8697
O3	2.2642	1.4263		2.4310	3.2291	0.9646
H4	1.0809	2.0841	2.4310		1.8972	2.9394
H5	1.0804	2.0121	3.2291	1.8972		3.5620
H6	2.6445	1.8697	0.9646	2.9394	3.5620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	109.136	O2	C1	H4	117.437
O2	C1	H5	111.129	O2	O3	H6	101.135
H4	C1	H5	122.763

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

using model chemistry: mPW1PW91/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	-0.109
2	O	-0.097
3	O	-0.201
4	H	0.089
5	H	0.094
6	H	0.224

	x	y	z	Total
	0.260	0.470	1.193	1.308
CHELPG
AIM
ESP

	x	y	z
x	4.605	-0.121	-0.143
y	-0.121	2.930	-0.081
z	-0.143	-0.081	2.630

<r²>	41.722
(<r²>)^1/2	6.459

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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