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

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-114.773788
Energy at 298.15K-114.776689
HF Energy-114.464860
Nuclear repulsion energy34.233290
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/TZVP
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 3148 2984 30.43      
2 A 3113 2950 31.57      
3 A 3029 2871 4.74      
4 A 1556 1475 5.95      
5 A 1437 1362 9.37      
6 A 1430 1355 12.04      
7 A 1129 1070 12.31      
8 A 988 936 2.89      
9 A 818 775 53.54      

Unscaled Zero Point Vibrational Energy (zpe) 8323.1 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 7889.5 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/TZVP
ABC
5.28795 0.91978 0.91527

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.584 0.000 -0.010
O2 0.797 0.000 -0.008
H3 -0.870 -0.001 1.051
H4 -1.001 0.902 -0.463
H5 -1.001 -0.901 -0.465

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.38131.09831.09251.0925
O21.38131.97452.06282.0628
H31.09831.97451.76801.7679
H41.09252.06281.76801.8036
H51.09252.06281.76791.8036

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 104.986 O2 C1 H4 112.472
O2 C1 H5 112.470 H3 C1 H4 107.610
H3 C1 H5 107.602 H4 C1 H5 111.262
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability