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

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-114.721716
Energy at 298.15K-114.724615
HF Energy-114.429598
Nuclear repulsion energy34.133815
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/cc-pVDZ
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 3140 2984 46.05      
2 A 3110 2955 29.46      
3 A 3021 2871 6.99      
4 A 1532 1456 6.06      
5 A 1419 1348 12.39      
6 A 1403 1333 8.17      
7 A 1142 1085 12.01      
8 A 978 929 1.61      
9 A 826 785 42.65      

Unscaled Zero Point Vibrational Energy (zpe) 8284.8 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 7873.8 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/cc-pVDZ
ABC
5.20499 0.91807 0.91335

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.580 0.000 -0.010
O2 0.798 0.000 -0.009
H3 -0.870 -0.001 1.061
H4 -1.015 0.910 -0.464
H5 -1.015 -0.909 -0.465

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37801.10991.10531.1054
O21.37801.98112.07822.0782
H31.10991.98111.78211.7821
H41.10532.07821.78211.8187
H51.10542.07821.78211.8187

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 105.038 O2 C1 H4 113.164
O2 C1 H5 113.163 H3 C1 H4 107.118
H3 C1 H5 107.112 H4 C1 H5 110.713
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability