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	hartrees
Energy at 0K	-189.183347
Energy at 298.15K	-189.186691
HF Energy	-189.183347
Nuclear repulsion energy	76.070752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4140	3744	80.56
2	A	3440	3111	6.77
3	A	3302	2986	18.44
4	A	1571	1421	36.52
5	A	1546	1398	32.42
6	A	1305	1180	14.29
7	A	1298	1174	55.83
8	A	1047	947	27.81
9	A	845	764	25.61
10	A	532	481	1.71
11	A	297	268	42.79
12	A	238	215	142.37

Atom	x (Å)	y (Å)	z (Å)
C1	1.138	0.245	0.111
O2	0.046	-0.543	-0.075
O3	-1.098	0.244	-0.071
H4	1.072	1.246	-0.274
H5	2.042	-0.328	0.032
H6	-1.518	-0.000	0.742

	C1	O2	O3	H4	H5	H6
C1		1.3596	2.2435	1.0738	1.0737	2.7410
O2	1.3596		1.3885	2.0717	2.0109	1.8462
O3	2.2435	1.3885		2.3993	3.1938	0.9469
H4	1.0738	2.0717	2.3993		1.8735	3.0491
H5	1.0737	2.0109	3.1938	1.8735		3.6453
H6	2.7410	1.8462	0.9469	3.0491	3.6453

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	109.440	O2	C1	H4	116.228
O2	C1	H5	110.916	O2	O3	H6	102.828
H4	C1	H5	121.478

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

using model chemistry: HF/6-31+G**

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	-0.082
2	O	-0.214
3	O	-0.369
4	H	0.146
5	H	0.141
6	H	0.378

	x	y	z	Total
	0.373	0.387	1.257	1.367
CHELPG
AIM
ESP

	x	y	z
x	4.110	-0.253	-0.110
y	-0.253	2.748	-0.047
z	-0.110	-0.047	2.462

<r²>	41.302
(<r²>)^1/2	6.427

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

using model chemistry: HF/6-31+G**

States and conformations

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