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

using model chemistry: MP2/CEP-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 MP2/CEP-31G
 hartrees
Energy at 0K-22.987903
Energy at 298.15K-22.990752
HF Energy-22.837209
Nuclear repulsion energy19.787904
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/CEP-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 3046 50.01      
2 A 3129 3023 55.18      
3 A 3018 2916 19.28      
4 A 1535 1484 7.09      
5 A 1451 1402 16.14      
6 A 1451 1402 7.27      
7 A 1046 1011 4.67      
8 A 960 927 7.55      
9 A 738 713 65.50      

Unscaled Zero Point Vibrational Energy (zpe) 8240.3 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 7962.6 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/CEP-31G
ABC
5.06457 0.83171 0.82929

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.626 0.000 -0.006
O2 -0.839 0.000 -0.007
H3 0.914 -0.000 1.069
H4 1.020 -0.917 -0.489
H5 1.020 0.917 -0.489

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.46551.11291.10841.1084
O21.46552.05702.12822.1282
H31.11292.05701.81081.8108
H41.10842.12821.81081.8334
H51.10842.12821.81081.8334

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 105.008 O2 C1 H4 110.785
O2 C1 H5 110.786 H3 C1 H4 109.215
H3 C1 H5 109.216 H4 C1 H5 111.601
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability