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	hartrees
Energy at 0K	-190.123888
Energy at 298.15K	-190.125750
HF Energy	-190.123888
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3615	3544	11.43
2	A	2984	2926	40.24
3	A	2878	2822	139.98
4	A	1761	1727	104.38
5	A	1495	1466	7.63
6	A	1230	1206	4.05
7	A	1169	1146	3.24
8	A	418	410	67.71
9	A	222	218	3.15
10	A	212	208	46.07
11	A	165	162	8.77
12	A	118	116	106.27

Atom	x (Å)	y (Å)	z (Å)
C1	1.183	0.405	0.027
O2	0.598	-0.662	-0.029
O3	-1.627	0.200	-0.073
H4	0.641	1.361	0.160
H5	2.293	0.453	-0.054
H6	-1.798	-0.546	0.543

	C1	O2	O3	H4	H5	H6
C1		1.2177	2.8187	1.1074	1.1142	3.1711
O2	1.2177		2.3860	2.0327	2.0293	2.4659
O3	2.8187	2.3860		2.5590	3.9279	0.9821
H4	1.1074	2.0327	2.5590		1.8968	3.1205
H5	1.1142	2.0293	3.9279	1.8968		4.2535
H6	3.1711	2.4659	0.9821	3.1205	4.2535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	110.176	O2	C1	H4	116.591
O2	C1	H5	109.929	O2	O3	H6	101.181
H4	C1	H5	121.034

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

using model chemistry: B97D3/6-31G*

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	0.074
2	O	-0.276
3	O	-0.481
4	H	0.167
5	H	0.139
6	H	0.376

	x	y	z	Total
	1.971	0.609	1.145	2.359
CHELPG
AIM
ESP

	x	y	z
x	6.702	0.364	-0.168
y	0.364	3.126	-0.140
z	-0.168	-0.140	1.596

<r²>	59.069
(<r²>)^1/2	7.686

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

using model chemistry: B97D3/6-31G*

States and conformations

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