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	hartrees
Energy at 0K	-190.187952
Energy at 298.15K	-190.191013
HF Energy	-190.187952
Nuclear repulsion energy	75.370375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3792	3630	36.21
2	A	3292	3151	3.67
3	A	3147	3012	7.44
4	A	1437	1376	4.77
5	A	1397	1337	41.74
6	A	1228	1175	36.33
7	A	1169	1119	3.54
8	A	920	881	12.10
9	A	664	636	47.12
10	A	490	469	1.90
11	A	274	262	35.19
12	A	161	154	102.67

Atom	x (Å)	y (Å)	z (Å)
C1	1.128	0.264	0.093
O2	0.069	-0.558	-0.066
O3	-1.126	0.220	-0.081
H4	1.046	1.259	-0.317
H5	2.052	-0.293	0.093
H6	-1.404	0.149	0.840

	C1	O2	O3	H4	H5	H6
C1		1.3498	2.2609	1.0793	1.0788	2.6425
O2	1.3498		1.4256	2.0777	2.0072	1.8682
O3	2.2609	1.4256		2.4187	3.2237	0.9642
H4	1.0793	2.0777	2.4187		1.8942	2.9276
H5	1.0788	2.0072	3.2237	1.8942		3.5636
H6	2.6425	1.8682	0.9642	2.9276	3.5636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	109.067	O2	C1	H4	117.157
O2	C1	H5	110.985	O2	O3	H6	101.074
H4	C1	H5	122.744

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

using model chemistry: B1B95/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	-0.165
2	O	-0.090
3	O	-0.211
4	H	0.112
5	H	0.116
6	H	0.238

	x	y	z	Total
	0.204	0.448	1.168	1.267
CHELPG
AIM
ESP

	x	y	z
x	4.631	-0.121	-0.145
y	-0.121	2.937	-0.080
z	-0.145	-0.080	2.632

<r²>	41.636
(<r²>)^1/2	6.453

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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