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	hartrees
Energy at 0K	-187.599446
Energy at 298.15K	-187.602361
HF Energy	-187.599446
Nuclear repulsion energy	73.272261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3710	3276	13.29
2	A	3548	3133	0.41
3	A	3353	2960	1.17
4	A	1587	1401	30.15
5	A	1524	1346	7.85
6	A	1344	1187	3.99
7	A	1224	1080	12.64
8	A	1085	958	7.86
9	A	790	697	31.46
10	A	467	412	1.19
11	A	277	244	17.78
12	A	131	115	65.97

Atom	x (Å)	y (Å)	z (Å)
C1	-1.182	0.238	-0.101
O2	-0.041	-0.579	0.029
O3	1.094	0.332	-0.006
H4	-1.086	1.268	0.269
H5	-2.086	-0.328	0.163
H6	1.833	-0.389	-0.013

	C1	O2	O3	H4	H5	H6
C1		1.4092	2.2801	1.0993	1.0982	3.0808
O2	1.4092		1.4553	2.1362	2.0647	1.8838
O3	2.2801	1.4553		2.3891	3.2520	1.0323
H4	1.0993	2.1362	2.3891		1.8866	3.3690
H5	1.0982	2.0647	3.2520	1.8866		3.9232
H6	3.0808	1.8838	1.0323	3.3690	3.9232

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	105.482	O2	C1	H4	116.222
O2	C1	H5	110.242	O2	O3	H6	96.974
H4	C1	H5	118.297

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

using model chemistry: B1B95/STO-3G

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	-0.106
2	O	-0.087
3	O	-0.148
4	H	0.073
5	H	0.071
6	H	0.196

	x	y	z	Total
	0.856	-0.482	0.451	1.081
CHELPG
AIM
ESP

	x	y	z
x	3.397	-0.267	0.062
y	-0.267	1.471	-0.003
z	0.062	-0.003	0.402

<r²>	42.244
(<r²>)^1/2	6.500

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

using model chemistry: B1B95/STO-3G

States and conformations

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