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	hartrees
Energy at 0K	-190.165153
Energy at 298.15K	-190.168246
HF Energy	-190.165153
Nuclear repulsion energy	75.262494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3810	3658	38.64
2	A	3289	3158	4.70
3	A	3142	3017	7.87
4	A	1436	1379	4.48
5	A	1397	1341	39.60
6	A	1226	1177	35.92
7	A	1170	1123	5.24
8	A	910	874	11.62
9	A	697	669	47.77
10	A	492	472	2.18
11	A	281	270	42.01
12	A	168	161	115.45

Atom	x (Å)	y (Å)	z (Å)
C1	1.131	0.263	0.101
O2	0.068	-0.556	-0.070
O3	-1.126	0.226	-0.079
H4	1.048	1.260	-0.313
H5	2.053	-0.301	0.075
H6	-1.427	0.107	0.829

	C1	O2	O3	H4	H5	H6
C1		1.3531	2.2641	1.0819	1.0811	2.6646
O2	1.3531		1.4271	2.0777	2.0063	1.8667
O3	2.2641	1.4271		2.4182	3.2254	0.9641
H4	1.0819	2.0777	2.4182		1.8963	2.9594
H5	1.0811	2.0063	3.2254	1.8963		3.5842
H6	2.6646	1.8667	0.9641	2.9594	3.5842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	109.024	O2	C1	H4	116.702
O2	C1	H5	110.525	O2	O3	H6	100.865
H4	C1	H5	122.488

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

using model chemistry: B1B95/6-311G**

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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Number	Element	Mulliken
1	C	-0.133
2	O	-0.156
3	O	-0.248
4	H	0.131
5	H	0.129
6	H	0.278

	x	y	z	Total
	0.193	0.427	1.247	1.332
CHELPG
AIM
ESP

	x	y	z
x	4.313	-0.115	-0.172
y	-0.115	2.612	-0.114
z	-0.172	-0.114	2.235

<r²>	41.673
(<r²>)^1/2	6.455

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

using model chemistry: B1B95/6-311G**

States and conformations

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