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

using model chemistry: MP2=FULL/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 MP2=FULL/3-21G
 hartrees
Energy at 0K-113.969820
Energy at 298.15K-113.972701
HF Energy-113.791379
Nuclear repulsion energy33.053571
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 MP2=FULL/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 3144 3002 31.87      
2 A 3121 2980 24.77      
3 A 3053 2915 4.30      
4 A 1620 1547 5.21      
5 A 1547 1477 11.30      
6 A 1496 1428 4.75      
7 A 1056 1008 1.54      
8 A 944 901 4.71      
9 A 799 763 62.94      

Unscaled Zero Point Vibrational Energy (zpe) 8389.6 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 8010.4 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 MP2=FULL/3-21G
ABC
5.25500 0.83808 0.83588

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.621 0.000 -0.007
O2 -0.837 0.000 -0.007
H3 0.910 -0.000 1.054
H4 1.031 -0.899 -0.477
H5 1.031 0.899 -0.476

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.45831.09901.09421.0942
O21.45832.04382.12572.1257
H31.09902.04381.77901.7790
H41.09422.12571.77901.7988
H51.09422.12571.77901.7988

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 105.240 O2 C1 H4 111.982
O2 C1 H5 111.983 H3 C1 H4 108.408
H3 C1 H5 108.410 H4 C1 H5 110.559
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability