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	hartrees
Energy at 0K	-38.391019
Energy at 298.15K	-38.393937
HF Energy	-38.391019
Nuclear repulsion energy	43.318485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4053	3654	77.99
2	A	3499	3154	18.18
3	A	3339	3010	28.53
4	A	1540	1388	49.55
5	A	1508	1359	29.26
6	A	1270	1145	19.47
7	A	1207	1088	58.88
8	A	982	885	30.06
9	A	732	660	51.81
10	A	471	425	10.46
11	A	222	200	41.99
12	A	101	91	239.55

Atom	x (Å)	y (Å)	z (Å)
C1	-1.190	0.237	-0.085
O2	-0.045	-0.559	0.045
O3	1.106	0.308	-0.004
H4	-1.100	1.258	0.248
H5	-2.085	-0.351	0.040
H6	1.829	-0.316	-0.107

	C1	O2	O3	H4	H5	H6
C1		1.4005	2.2987	1.0784	1.0780	3.0695
O2	1.4005		1.4414	2.1112	2.0514	1.8956
O3	2.2987	1.4414		2.4154	3.2591	0.9605
H4	1.0784	2.1112	2.4154		1.8984	3.3444
H5	1.0780	2.0514	3.2591	1.8984		3.9176
H6	3.0695	1.8956	0.9605	3.3444	3.9176

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	107.959	O2	C1	H4	116.180
O2	C1	H5	111.051	O2	O3	H6	102.372
H4	C1	H5	123.369

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

using model chemistry: HF/CEP-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	-0.126
2	O	-0.225
3	O	-0.392
4	H	0.169
5	H	0.175
6	H	0.398

	x	y	z	Total
	-0.047	-0.248	0.177	0.308
CHELPG
AIM
ESP

	x	y	z
x	4.231	0.290	-0.045
y	0.290	2.374	0.049
z	-0.045	0.049	1.248

<r²>	36.826
(<r²>)^1/2	6.068

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

using model chemistry: HF/CEP-31G

States and conformations

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