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	hartrees
Energy at 0K	-114.376176
Energy at 298.15K	-114.379024
Nuclear repulsion energy	33.252836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2907	2891	62.53
2	A	2881	2865	44.02
3	A	2826	2811	1.22
4	A	1545	1537	6.54
5	A	1407	1399	15.68
6	A	1390	1382	13.83
7	A	985	980	1.42
8	A	896	891	5.01
9	A	802	797	78.78

Atom	x (Å)	y (Å)	z (Å)
C1	-0.602	0.000	-0.013
O2	0.827	-0.000	-0.009
H3	-0.898	-0.000	1.066
H4	-1.056	0.911	-0.458
H5	-1.056	-0.910	-0.458

	C1	O2	H3	H4	H5
C1		1.4293	1.1184	1.1106	1.1106
O2	1.4293		2.0323	2.1396	2.1397
H3	1.1184	2.0323		1.7821	1.7821
H4	1.1106	2.1396	1.7821		1.8211
H5	1.1106	2.1397	1.7821	1.8211

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	C1	H3	105.166	O2	C1	H4	114.208
O2	C1	H5	114.209	H3	C1	H4	106.167
H3	C1	H5	106.165	H4	C1	H5	110.140

All results from a given calculation for CH₃O (Methoxy radical)

using model chemistry: BLYP/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Number	Element	Mulliken
1	C	-0.315
2	O	-0.265
3	H	0.221
4	H	0.180
5	H	0.180

	x	y	z	Total
	-1.919	0.000	0.275	1.939
CHELPG
AIM
ESP

<r²>	21.622
(<r²>)^1/2	4.650

All results from a given calculation for CH3O (Methoxy radical)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for CH₃O (Methoxy radical)