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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A'
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-114.772250
Energy at 298.15K-114.775153
Nuclear repulsion energy34.305203
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 MP2/6-31G(2df,p)
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 3154 2979 28.78      
2 A 3120 2947 22.77      
3 A 3035 2867 3.53      
4 A 1553 1467 4.70      
5 A 1450 1369 12.29      
6 A 1431 1352 10.39      
7 A 1144 1081 9.28      
8 A 984 929 1.26      
9 A 831 784 44.97      

Unscaled Zero Point Vibrational Energy (zpe) 8351.0 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 7887.5 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 MP2/6-31G(2df,p)
ABC
5.28670 0.92533 0.92077

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C1

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability