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

using model chemistry: wB97X-D/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A'
Energy calculated at wB97X-D/3-21G*
 hartrees
Energy at 0K-114.380405
Energy at 298.15K-114.383310
HF Energy-114.380405
Nuclear repulsion energy33.504802
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 wB97X-D/3-21G*
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 3094 2932 38.30      
2 A 3061 2901 27.81      
3 A 2993 2837 0.79      
4 A 1588 1505 6.19      
5 A 1490 1412 18.12      
6 A 1456 1380 15.77      
7 A 1046 991 1.05      
8 A 950 900 4.83      
9 A 903 856 57.37      

Unscaled Zero Point Vibrational Energy (zpe) 8289.9 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 7857.2 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 wB97X-D/3-21G*
ABC
5.26844 0.87024 0.86665

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.596 0.000 -0.011
O2 0.819 0.000 -0.008
H3 -0.898 -0.017 1.051
H4 -1.038 0.907 -0.448
H5 -1.039 -0.893 -0.475

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.41521.10371.09971.0998
O21.41522.01732.11312.1137
H31.10372.01731.76651.7653
H41.09972.11311.76651.8005
H51.09982.11371.76531.8005

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 105.760 O2 C1 H4 113.732
O2 C1 H5 113.778 H3 C1 H4 106.590
H3 C1 H5 106.479 H4 C1 H5 109.892
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability