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

using model chemistry: MP2=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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-114.717440
Energy at 298.15K-114.720349
HF Energy-114.425402
Nuclear repulsion energy34.188435
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/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 3192 2983 38.21      
2 A 3163 2955 27.49      
3 A 3072 2870 6.70      
4 A 1586 1482 6.31      
5 A 1480 1382 11.33      
6 A 1461 1365 6.41      
7 A 1144 1069 10.24      
8 A 999 934 2.45      
9 A 836 781 49.35      

Unscaled Zero Point Vibrational Energy (zpe) 8465.9 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 7910.6 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=FULL/6-31G**
ABC
5.30768 0.91527 0.91134

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.586 0.000 -0.009
O2 0.799 0.000 -0.008
H3 -0.869 -0.003 1.050
H4 -1.004 0.900 -0.463
H5 -1.004 -0.898 -0.467

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.38541.09541.09101.0911
O21.38541.97502.06582.0657
H31.09541.97501.76671.7665
H41.09102.06581.76671.7973
H51.09112.06571.76651.7973

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 104.920 O2 C1 H4 112.522
O2 C1 H5 112.505 H3 C1 H4 107.805
H3 C1 H5 107.786 H4 C1 H5 110.904
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability