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	hartrees
Energy at 0K	-190.108025
Energy at 298.15K	-190.111112
HF Energy	-190.108025
Nuclear repulsion energy	74.749902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3711	3551	23.50
2	A	3292	3149	8.92
3	A	3153	3016	9.64
4	A	1454	1391	3.15
5	A	1405	1344	39.40
6	A	1217	1165	27.55
7	A	1164	1113	7.41
8	A	895	856	9.88
9	A	722	691	43.31
10	A	486	465	2.16
11	A	280	268	39.85
12	A	177	169	116.42

Atom	x (Å)	y (Å)	z (Å)
C1	1.132	0.269	0.101
O2	0.071	-0.562	-0.077
O3	-1.137	0.224	-0.076
H4	1.078	1.247	-0.370
H5	2.056	-0.300	0.131
H6	-1.395	0.146	0.860

	C1	O2	O3	H4	H5	H6
C1		1.3595	2.2762	1.0867	1.0857	2.6414
O2	1.3595		1.4413	2.0913	2.0128	1.8788
O3	2.2762	1.4413		2.4579	3.2422	0.9741
H4	1.0867	2.0913	2.4579		1.8977	2.9737
H5	1.0857	2.0128	3.2422	1.8977		3.5550
H6	2.6414	1.8788	0.9741	2.9737	3.5550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	108.690	O2	C1	H4	117.070
O2	C1	H5	110.310	O2	O3	H6	100.333
H4	C1	H5	121.751

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

using model chemistry: B3PW91/6-31G*

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	-0.164
2	O	-0.218
3	O	-0.398
4	H	0.178
5	H	0.176
6	H	0.427

	x	y	z	Total
	0.356	0.498	1.320	1.455
CHELPG
AIM
ESP

	x	y	z
x	4.184	-0.149	-0.129
y	-0.149	2.459	-0.167
z	-0.129	-0.167	1.933

<r²>	41.895
(<r²>)^1/2	6.473

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

using model chemistry: B3PW91/6-31G*

States and conformations

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