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	hartrees
Energy at 0K	-189.739595
Energy at 298.15K	-189.742815
HF Energy	-189.212854
Nuclear repulsion energy	75.073477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3813	3642	22.13
2	A	3296	3148	5.66
3	A	3154	3012	11.15
4	A	1482	1416	44.30
5	A	1465	1399	16.93
6	A	1236	1181	36.76
7	A	1204	1150	17.68
8	A	936	894	11.47
9	A	775	740	38.94
10	A	509	486	1.77
11	A	300	286	42.47
12	A	203	193	136.66

Atom	x (Å)	y (Å)	z (Å)
C1	1.139	0.259	0.111
O2	0.061	-0.560	-0.070
O3	-1.116	0.243	-0.077
H4	1.046	1.270	-0.271
H5	2.061	-0.305	0.017
H6	-1.506	0.018	0.773

	C1	O2	O3	H4	H5	H6
C1		1.3655	2.2624	1.0851	1.0851	2.7377
O2	1.3655		1.4246	2.0877	2.0181	1.8715
O3	2.2624	1.4246		2.4007	3.2252	0.9628
H4	1.0851	2.0877	2.4007		1.8964	3.0286
H5	1.0851	2.0181	3.2252	1.8964		3.6611
H6	2.7377	1.8715	0.9628	3.0286	3.6611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	108.342	O2	C1	H4	116.378
O2	C1	H5	110.360	O2	O3	H6	101.482
H4	C1	H5	121.816

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

using model chemistry: CCD/6-311G*

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

using model chemistry: CCD/6-311G*

States and conformations

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