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	hartrees
Energy at 0K	-190.269280
Energy at 298.15K	-190.272238
HF Energy	-190.269280
Nuclear repulsion energy	74.328687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3705	3587	24.35
2	A	3250	3147	5.80
3	A	3107	3008	7.67
4	A	1434	1389	2.33
5	A	1350	1308	36.23
6	A	1189	1151	20.08
7	A	1122	1087	13.63
8	A	841	814	11.58
9	A	671	650	42.06
10	A	464	449	2.01
11	A	239	232	37.33
12	A	156	151	99.88

Atom	x (Å)	y (Å)	z (Å)
C1	1.150	0.257	0.108
O2	0.064	-0.553	-0.069
O3	-1.130	0.236	-0.080
H4	1.072	1.269	-0.273
H5	2.067	-0.314	0.023
H6	-1.503	0.044	0.793

	C1	O2	O3	H4	H5	H6
C1		1.3664	2.2882	1.0844	1.0835	2.7480
O2	1.3664		1.4313	2.0924	2.0197	1.8848
O3	2.2882	1.4313		2.4399	3.2460	0.9685
H4	1.0844	2.0924	2.4399		1.8930	3.0437
H5	1.0835	2.0197	3.2460	1.8930		3.6695
H6	2.7480	1.8848	0.9685	3.0437	3.6695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	109.722	O2	C1	H4	116.769
O2	C1	H5	110.525	O2	O3	H6	101.775
H4	C1	H5	121.664

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

using model chemistry: TPSSh/cc-pVTZ

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	-0.084
2	O	-0.107
3	O	-0.217
4	H	0.083
5	H	0.091
6	H	0.235

	x	y	z	Total
	0.380	0.452	1.199	1.337
CHELPG
AIM
ESP

	x	y	z
x	4.898	-0.112	-0.138
y	-0.112	3.000	-0.100
z	-0.138	-0.100	2.698

<r²>	42.462
(<r²>)^1/2	6.516

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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