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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-114.726142
Energy at 298.15K-114.729044
HF Energy-114.429313
Nuclear repulsion energy34.168340
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/6-31+G**
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 3196 3002 24.48      
2 A 3161 2969 28.86      
3 A 3067 2881 6.30      
4 A 1571 1475 8.28      
5 A 1463 1374 15.00      
6 A 1452 1363 9.19      
7 A 1132 1063 12.53      
8 A 989 929 2.44      
9 A 824 774 50.31      

Unscaled Zero Point Vibrational Energy (zpe) 8427.2 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 7914.8 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/6-31+G**
ABC
5.28427 0.91476 0.91061

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.588 0.000 -0.009
O2 0.799 0.000 -0.008
H3 -0.867 -0.003 1.051
H4 -0.998 0.902 -0.464
H5 -0.998 -0.900 -0.468

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.38751.09601.09051.0905
O21.38751.97392.06232.0621
H31.09601.97391.76981.7696
H41.09052.06231.76981.8024
H51.09052.06211.76961.8024

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 104.663 O2 C1 H4 112.102
O2 C1 H5 112.086 H3 C1 H4 108.077
H3 C1 H5 108.057 H4 C1 H5 111.467
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability