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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-113.966470
Energy at 298.15K-113.969348
HF Energy-113.791368
Nuclear repulsion energy33.048261
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 MP2/3-21G*
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 3144 2990 31.99      
2 A 3120 2968 24.87      
3 A 3053 2904 4.33      
4 A 1620 1541 5.21      
5 A 1547 1472 11.24      
6 A 1495 1422 4.71      
7 A 1056 1004 1.55      
8 A 943 898 4.72      
9 A 799 760 62.80      

Unscaled Zero Point Vibrational Energy (zpe) 8388.5 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 7980.0 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 MP2/3-21G*
ABC
5.25343 0.83780 0.83560

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.621 0.000 -0.007
O2 -0.837 0.000 -0.007
H3 0.910 -0.000 1.054
H4 1.031 -0.899 -0.477
H5 1.031 0.900 -0.476

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.45861.09921.09431.0943
O21.45862.04412.12602.1260
H31.09922.04411.77921.7793
H41.09432.12601.77921.7990
H51.09432.12601.77931.7990

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 105.235 O2 C1 H4 111.977
O2 C1 H5 111.978 H3 C1 H4 108.415
H3 C1 H5 108.416 H4 C1 H5 110.563
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability