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	hartrees
Energy at 0K	-190.105220
Energy at 298.15K	-190.108347
HF Energy	-190.105220
Nuclear repulsion energy	75.111768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3746	3556	28.82
2	A	3305	3138	8.83
3	A	3165	3005	9.75
4	A	1459	1385	5.20
5	A	1419	1347	41.42
6	A	1238	1175	34.19
7	A	1183	1123	4.73
8	A	921	875	9.97
9	A	755	717	41.71
10	A	491	466	2.13
11	A	293	278	41.98
12	A	174	165	115.65

Atom	x (Å)	y (Å)	z (Å)
C1	1.128	0.267	0.105
O2	0.069	-0.560	-0.071
O3	-1.128	0.224	-0.080
H4	1.054	1.251	-0.345
H5	2.052	-0.299	0.077
H6	-1.407	0.131	0.846

	C1	O2	O3	H4	H5	H6
C1		1.3562	2.2639	1.0846	1.0836	2.6443
O2	1.3562		1.4308	2.0804	2.0057	1.8695
O3	2.2639	1.4308		2.4259	3.2259	0.9712
H4	1.0846	2.0804	2.4259		1.8911	2.9546
H5	1.0836	2.0057	3.2259	1.8911		3.5687
H6	2.6443	1.8695	0.9712	2.9546	3.5687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	108.618	O2	C1	H4	116.501
O2	C1	H5	110.083	O2	O3	H6	100.461
H4	C1	H5	121.424

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

using model chemistry: B1B95/6-31G*

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	-0.155
2	O	-0.219
3	O	-0.397
4	H	0.173
5	H	0.170
6	H	0.429

	x	y	z	Total
	0.243	0.461	1.268	1.371
CHELPG
AIM
ESP

	x	y	z
x	4.135	-0.156	-0.144
y	-0.156	2.455	-0.154
z	-0.144	-0.154	1.902

<r²>	41.570
(<r²>)^1/2	6.448

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

using model chemistry: B1B95/6-31G*

States and conformations

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