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	hartrees
Energy at 0K	-190.151358
Energy at 298.15K	-190.154490
HF Energy	-190.151358
Nuclear repulsion energy	75.343134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3799	3626	31.93
2	A	3298	3148	4.73
3	A	3153	3010	8.33
4	A	1441	1376	4.39
5	A	1421	1356	42.37
6	A	1228	1173	32.66
7	A	1172	1119	4.03
8	A	933	890	10.41
9	A	709	677	39.64
10	A	496	474	1.90
11	A	290	277	31.72
12	A	180	172	100.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.126	0.266	0.095
O2	0.065	-0.560	-0.065
O3	-1.126	0.217	-0.081
H4	1.053	1.253	-0.348
H5	2.053	-0.295	0.097
H6	-1.379	0.191	0.850

	C1	O2	O3	H4	H5	H6
C1		1.3541	2.2593	1.0840	1.0834	2.6175
O2	1.3541		1.4222	2.0835	2.0119	1.8673
O3	2.2593	1.4222		2.4266	3.2246	0.9656
H4	1.0840	2.0835	2.4266		1.8959	2.9112
H5	1.0834	2.0119	3.2246	1.8959		3.5469
H6	2.6175	1.8673	0.9656	2.9112	3.5469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	108.912	O2	C1	H4	116.993
O2	C1	H5	110.771	O2	O3	H6	101.169
H4	C1	H5	122.028

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.221
2	O	-0.112
3	O	-0.311
4	H	0.155
5	H	0.156
6	H	0.333

	x	y	z	Total
	0.265	0.546	1.180	1.327
CHELPG
AIM
ESP

	x	y	z
x	4.286	-0.136	-0.128
y	-0.136	2.688	-0.112
z	-0.128	-0.112	2.222

<r²>	41.366
(<r²>)^1/2	6.432

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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