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	hartrees
Energy at 0K	-190.074505
Energy at 298.15K	-190.069097
HF Energy	-190.181726
Nuclear repulsion energy	74.312939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3671	3525	18.10
2	A	3278	3148	10.04
3	A	3141	3016	8.86
4	A	1456	1398	3.00
5	A	1384	1329	35.83
6	A	1205	1157	20.78
7	A	1149	1104	12.10
8	A	858	824	9.40
9	A	710	682	40.50
10	A	480	461	1.97
11	A	263	252	36.58
12	A	159	153	117.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.135	0.274	0.098
O2	0.078	-0.566	-0.081
O3	-1.150	0.221	-0.073
H4	1.090	1.241	-0.396
H5	2.059	-0.291	0.170
H6	-1.382	0.167	0.873

	C1	O2	O3	H4	H5	H6
C1		1.3615	2.2914	1.0867	1.0856	2.6359
O2	1.3615		1.4585	2.0947	2.0157	1.8922
O3	2.2914	1.4585		2.4818	3.2584	0.9765
H4	1.0867	2.0947	2.4818		1.8989	2.9791
H5	1.0856	2.0157	3.2584	1.8989		3.5421
H6	2.6359	1.8922	0.9765	2.9791	3.5421

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	109.939	O2	C1	H4	116.687
O2	C1	H5	110.442	O2	O3	H6	101.485
H4	C1	H5	121.309

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

using model chemistry: G3B3

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	-0.123
2	O	-0.215
3	O	-0.390
4	H	0.158
5	H	0.156
6	H	0.415

	x	y	z	Total
	0.421	0.523	1.335	1.495
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	42.302
(<r²>)^1/2	6.504

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

using model chemistry: G3B3

States and conformations

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