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	hartrees
Energy at 0K	-189.258972
Energy at 298.15K	-189.262333
HF Energy	-189.258972
Nuclear repulsion energy	76.402394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4124	3738	68.69
2	A	3406	3087	7.06
3	A	3272	2966	18.22
4	A	1571	1424	44.37
5	A	1553	1407	23.23
6	A	1311	1188	20.83
7	A	1301	1180	44.73
8	A	1057	958	27.37
9	A	832	755	27.61
10	A	537	487	1.73
11	A	304	276	34.58
12	A	239	217	121.49

Atom	x (Å)	y (Å)	z (Å)
C1	1.134	0.245	0.108
O2	0.045	-0.542	-0.072
O3	-1.098	0.238	-0.074
H4	1.073	1.244	-0.280
H5	2.042	-0.322	0.039
H6	-1.493	0.040	0.759

	C1	O2	O3	H4	H5	H6
C1		1.3555	2.2385	1.0728	1.0728	2.7136
O2	1.3555		1.3832	2.0712	2.0121	1.8421
O3	2.2385	1.3832		2.4011	3.1907	0.9426
H4	1.0728	2.0712	2.4011		1.8685	3.0182
H5	1.0728	2.0121	3.1907	1.8685		3.6251
H6	2.7136	1.8421	0.9426	3.0182	3.6251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	109.636	O2	C1	H4	116.583
O2	C1	H5	111.377	O2	O3	H6	103.113
H4	C1	H5	121.117

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

using model chemistry: HF/Def2TZVPP

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	0.016
2	O	-0.192
3	O	-0.220
4	H	0.085
5	H	0.074
6	H	0.237

	x	y	z	Total
	0.325	0.461	1.211	1.336
CHELPG
AIM
ESP

	x	y	z
x	4.191	-0.228	-0.124
y	-0.228	2.829	-0.057
z	-0.124	-0.057	2.548

<r²>	40.977
(<r²>)^1/2	6.401

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

using model chemistry: HF/Def2TZVPP

States and conformations

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