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	hartrees
Energy at 0K	-190.148838
Energy at 298.15K	-190.151943
HF Energy	-190.148838
Nuclear repulsion energy	75.047181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3749	3593	38.47
2	A	3299	3162	3.28
3	A	3147	3015	7.56
4	A	1417	1358	6.93
5	A	1394	1336	35.39
6	A	1220	1169	36.60
7	A	1156	1108	3.44
8	A	911	873	10.90
9	A	700	671	41.18
10	A	491	471	1.89
11	A	283	272	32.80
12	A	176	168	107.50

Atom	x (Å)	y (Å)	z (Å)
C1	1.132	0.264	0.101
O2	0.066	-0.558	-0.071
O3	-1.127	0.225	-0.080
H4	1.059	1.267	-0.325
H5	2.060	-0.309	0.083
H6	-1.417	0.121	0.842

	C1	O2	O3	H4	H5	H6
C1		1.3576	2.2669	1.0924	1.0911	2.6583
O2	1.3576		1.4273	2.0935	2.0160	1.8691
O3	2.2669	1.4273		2.4339	3.2361	0.9718
H4	1.0924	2.0935	2.4339		1.9115	2.9672
H5	1.0911	2.0160	3.2361	1.9115		3.5851
H6	2.6583	1.8691	0.9718	2.9672	3.5851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	108.945	O2	C1	H4	116.995
O2	C1	H5	110.359	O2	O3	H6	100.636
H4	C1	H5	122.199

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

using model chemistry: mPW1PW91/cc-pVDZ

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	-0.011
2	O	-0.149
3	O	-0.146
4	H	0.060
5	H	0.060
6	H	0.186

	x	y	z	Total
	0.185	0.437	1.232	1.320
CHELPG
AIM
ESP

	x	y	z
x	4.210	-0.144	-0.170
y	-0.144	2.503	-0.142
z	-0.170	-0.142	1.999

<r²>	41.709
(<r²>)^1/2	6.458

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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