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	hartrees
Energy at 0K	-189.191198
Energy at 298.15K	-189.194598
HF Energy	-189.191198
Nuclear repulsion energy	76.355462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4128	3738	65.29
2	A	3410	3088	10.09
3	A	3274	2965	18.15
4	A	1576	1427	61.25
5	A	1560	1412	9.04
6	A	1310	1186	18.15
7	A	1306	1182	41.31
8	A	1061	961	22.78
9	A	870	787	23.47
10	A	539	488	1.89
11	A	309	280	43.37
12	A	255	231	108.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.130	0.249	0.108
O2	0.044	-0.545	-0.066
O3	-1.098	0.230	-0.079
H4	1.064	1.241	-0.300
H5	2.040	-0.318	0.029
H6	-1.453	0.100	0.786

	C1	O2	O3	H4	H5	H6
C1		1.3563	2.2361	1.0747	1.0748	2.6753
O2	1.3563		1.3804	2.0696	2.0105	1.8397
O3	2.2361	1.3804		2.3966	3.1872	0.9443
H4	1.0747	2.0696	2.3966		1.8691	2.9695
H5	1.0748	2.0105	3.1872	1.8691		3.5985
H6	2.6753	1.8397	0.9443	2.9695	3.5985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	109.585	O2	C1	H4	116.238
O2	C1	H5	111.059	O2	O3	H6	103.018
H4	C1	H5	120.806

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

using model chemistry: HF/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	-0.114
2	O	-0.223
3	O	-0.336
4	H	0.158
5	H	0.158
6	H	0.358

	x	y	z	Total
	0.354	0.556	1.257	1.420
CHELPG
AIM
ESP

	x	y	z
x	3.894	-0.247	-0.158
y	-0.247	2.547	-0.117
z	-0.158	-0.117	2.036

<r²>	40.745
(<r²>)^1/2	6.383

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

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

States and conformations

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