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	hartrees
Energy at 0K	-190.204903
Energy at 298.15K	-190.207702
HF Energy	-190.204903
Nuclear repulsion energy	73.943897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3716	3577	32.41
2	A	3286	3163	4.46
3	A	3138	3021	6.35
4	A	1444	1390	2.71
5	A	1327	1277	30.63
6	A	1184	1140	20.02
7	A	1116	1074	16.03
8	A	803	773	17.61
9	A	643	619	41.46
10	A	457	439	2.64
11	A	200	193	104.97
12	A	122	117	77.55

Atom	x (Å)	y (Å)	z (Å)
C1	1.155	0.256	0.111
O2	0.063	-0.552	-0.073
O3	-1.133	0.240	-0.077
H4	1.082	1.269	-0.275
H5	2.070	-0.322	0.030
H6	-1.529	0.018	0.783

	C1	O2	O3	H4	H5	H6
C1		1.3704	2.2955	1.0867	1.0855	2.7768
O2	1.3704		1.4345	2.0965	2.0228	1.8954
O3	2.2955	1.4345		2.4503	3.2538	0.9731
H4	1.0867	2.0965	2.4503		1.8975	3.0824
H5	1.0855	2.0228	3.2538	1.8975		3.6927
H6	2.7768	1.8954	0.9731	3.0824	3.6927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	109.827	O2	C1	H4	116.662
O2	C1	H5	110.369	O2	O3	H6	102.150
H4	C1	H5	121.750

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

using model chemistry: TPSSh/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	-0.228
2	O	-0.120
3	O	-0.342
4	H	0.165
5	H	0.163
6	H	0.362

	x	y	z	Total
	0.477	0.218	1.263	1.367
CHELPG
AIM
ESP

	x	y	z
x	5.175	-0.064	-0.076
y	-0.064	3.168	0.009
z	-0.076	0.009	3.057

<r²>	43.068
(<r²>)^1/2	6.563

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

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

States and conformations

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