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

using model chemistry: MP3=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A'
Energy calculated at MP3=FULL/6-31G*
 hartrees
Energy at 0K-114.714737
Energy at 298.15K-114.717638
HF Energy-114.420356
Nuclear repulsion energy34.057378
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3=FULL/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3152 2957 37.72      
2 A 3125 2932 26.95      
3 A 3049 2861 5.79      
4 A 1576 1479 5.07      
5 A 1486 1394 11.42      
6 A 1469 1379 8.03      
7 A 1142 1072 10.36      
8 A 1012 949 3.66      
9 A 815 765 56.02      

Unscaled Zero Point Vibrational Energy (zpe) 8412.6 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 7893.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/6-31G*
ABC
5.24239 0.90923 0.90558

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.588 0.000 -0.008
O2 0.802 0.000 -0.008
H3 -0.877 -0.006 1.054
H4 -1.004 0.906 -0.466
H5 -1.004 -0.901 -0.476

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.39061.10021.09741.0974
O21.39061.98672.07242.0723
H31.10021.98671.77741.7770
H41.09742.07241.77741.8076
H51.09742.07231.77701.8076

picture of Methoxy radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 C1 H3 105.208 O2 C1 H4 112.274
O2 C1 H5 112.263 H3 C1 H4 107.953
H3 C1 H5 107.913 H4 C1 H5 110.885
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability