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	hartrees
Energy at 0K	-190.218938
Energy at 298.15K	-190.220699
HF Energy	-190.218938
Nuclear repulsion energy	64.398649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3679	3623	29.10
2	A	2955	2909	29.07
3	A	2860	2816	115.26
4	A	1735	1709	96.30
5	A	1473	1451	13.18
6	A	1217	1198	2.84
7	A	1164	1146	6.57
8	A	440	433	40.63
9	A	215	211	41.25
10	A	206	203	9.96
11	A	156	153	11.58
12	A	60	60	106.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.213	0.383	-0.001
O2	0.576	-0.646	0.001
O3	-1.624	0.229	0.003
H4	0.721	1.372	-0.008
H5	2.322	0.359	0.003
H6	-1.940	-0.692	-0.020

	C1	O2	O3	H4	H5	H6
C1		1.2101	2.8411	1.1043	1.1096	3.3312
O2	1.2101		2.3678	2.0228	2.0149	2.5167
O3	2.8411	2.3678		2.6085	3.9485	0.9739
H4	1.1043	2.0228	2.6085		1.8946	3.3673
H5	1.1096	2.0149	3.9485	1.8946		4.3901
H6	3.3312	2.5167	0.9739	3.3673	4.3901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	100.063	O2	C1	H4	121.787
O2	C1	H5	120.529	O2	O3	H6	87.249
H4	C1	H5	117.683

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

using model chemistry: B97D3/aug-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	-0.095
2	O	-0.350
3	O	-0.373
4	H	0.321
5	H	0.274
6	H	0.223

	x	y	z	Total
	2.291	0.397	-0.040	2.325
CHELPG
AIM
ESP

	x	y	z
x	8.938	0.228	0.003
y	0.228	4.248	-0.003
z	0.003	-0.003	3.148

<r²>	59.937
(<r²>)^1/2	7.742

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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