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	hartrees
Energy at 0K	-190.157699
Energy at 298.15K	-190.160790
HF Energy	-190.157699
Nuclear repulsion energy	74.907732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3729	3590	15.83
2	A	3266	3144	8.02
3	A	3124	3007	10.43
4	A	1440	1386	3.24
5	A	1420	1367	37.33
6	A	1214	1169	25.93
7	A	1160	1116	12.38
8	A	888	855	11.00
9	A	719	692	47.00
10	A	489	471	2.36
11	A	277	267	45.31
12	A	175	168	132.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.134	0.266	0.104
O2	0.071	-0.557	-0.078
O3	-1.133	0.226	-0.075
H4	1.074	1.251	-0.347
H5	2.055	-0.308	0.109
H6	-1.435	0.108	0.837

	C1	O2	O3	H4	H5	H6
C1		1.3565	2.2747	1.0853	1.0846	2.6762
O2	1.3565		1.4364	2.0850	2.0079	1.8834
O3	2.2747	1.4364		2.4484	3.2374	0.9682
H4	1.0853	2.0850	2.4484		1.8975	3.0002
H5	1.0846	2.0079	3.2374	1.8975		3.5888
H6	2.6762	1.8834	0.9682	3.0002	3.5888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	109.032	O2	C1	H4	116.829
O2	C1	H5	110.178	O2	O3	H6	101.333
H4	C1	H5	121.959

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	-0.312
2	O	-0.148
3	O	-0.399
4	H	0.222
5	H	0.222
6	H	0.415

	x	y	z	Total
	0.276	0.405	1.347	1.434
CHELPG
AIM
ESP

	x	y	z
x	4.304	-0.119	-0.174
y	-0.119	2.553	-0.130
z	-0.174	-0.130	2.191

<r²>	42.017
(<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)