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	hartrees
Energy at 0K	-190.136503
Energy at 298.15K	-190.139541
HF Energy	-190.136503
Nuclear repulsion energy	75.023477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3844	3661	50.69
2	A	3315	3158	2.73
3	A	3169	3019	7.87
4	A	1447	1379	8.89
5	A	1408	1342	41.77
6	A	1225	1167	43.90
7	A	1182	1126	4.85
8	A	935	891	15.54
9	A	682	649	49.86
10	A	500	476	1.37
11	A	243	232	57.61
12	A	161	153	118.34

Atom	x (Å)	y (Å)	z (Å)
C1	1.146	0.251	0.108
O2	0.058	-0.548	-0.072
O3	-1.120	0.238	-0.077
H4	1.072	1.269	-0.266
H5	2.063	-0.324	0.030
H6	-1.516	0.021	0.778

	C1	O2	O3	H4	H5	H6
C1		1.3621	2.2743	1.0866	1.0850	2.7549
O2	1.3621		1.4163	2.0896	2.0202	1.8770
O3	2.2743	1.4163		2.4302	3.2344	0.9669
H4	1.0866	2.0896	2.4302		1.8988	3.0570
H5	1.0850	2.0202	3.2344	1.8988		3.6726
H6	2.7549	1.8770	0.9669	3.0570	3.6726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	109.863	O2	C1	H4	116.709
O2	C1	H5	110.781	O2	O3	H6	102.276
H4	C1	H5	121.948

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.225
2	O	-0.123
3	O	-0.358
4	H	0.169
5	H	0.164
6	H	0.373

	x	y	z	Total
	0.180	0.241	1.148	1.187
CHELPG
AIM
ESP

	x	y	z
x	4.654	-0.076	-0.063
y	-0.076	3.068	0.008
z	-0.063	0.008	2.959

<r²>	42.165
(<r²>)^1/2	6.493

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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