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	hartrees
Energy at 0K	-190.168117
Energy at 298.15K	-190.171170
HF Energy	-190.168117
Nuclear repulsion energy	74.888795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3775	3636	33.03
2	A	3272	3152	4.33
3	A	3127	3011	7.34
4	A	1429	1376	2.40
5	A	1382	1331	37.24
6	A	1205	1161	29.28
7	A	1149	1107	8.03
8	A	881	849	11.40
9	A	671	646	48.60
10	A	486	468	2.43
11	A	265	255	40.53
12	A	174	168	116.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.134	0.265	0.097
O2	0.071	-0.558	-0.078
O3	-1.136	0.225	-0.074
H4	1.073	1.256	-0.339
H5	2.056	-0.304	0.131
H6	-1.418	0.117	0.844

	C1	O2	O3	H4	H5	H6
C1		1.3560	2.2768	1.0845	1.0836	2.6633
O2	1.3560		1.4380	2.0887	2.0127	1.8762
O3	2.2768	1.4380		2.4516	3.2419	0.9671
H4	1.0845	2.0887	2.4516		1.9027	2.9834
H5	1.0836	2.0127	3.2419	1.9027		3.5712
H6	2.6633	1.8762	0.9671	2.9834	3.5712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	109.113	O2	C1	H4	117.270
O2	C1	H5	110.682	O2	O3	H6	100.707
H4	C1	H5	122.701

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

using model chemistry: B3PW91/6-311G**

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	-0.125
2	O	-0.162
3	O	-0.248
4	H	0.130
5	H	0.130
6	H	0.274

	x	y	z	Total
	0.305	0.455	1.300	1.411
CHELPG
AIM
ESP

	x	y	z
x	4.375	-0.108	-0.164
y	-0.108	2.615	-0.122
z	-0.164	-0.122	2.263

<r²>	42.010
(<r²>)^1/2	6.482

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

using model chemistry: B3PW91/6-311G**

States and conformations

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