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All results from a given calculation for CH2F (fluoromethyl radical)

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-138.728108
Energy at 298.15K-138.729450
HF Energy-138.414913
Nuclear repulsion energy32.002664
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 MP3=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' 3253 3031 14.07      
2 A' 1526 1422 9.79      
3 A' 1195 1114 131.23      
4 A' 739 688 31.20      
5 A" 3411 3178 9.00      
6 A" 1211 1128 8.96      

Unscaled Zero Point Vibrational Energy (zpe) 5667.7 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 5280.1 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 MP3=FULL/6-31+G**
ABC
8.78211 1.01691 0.92251

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.032 0.722 0.000
F2 -0.032 -0.706 0.000
H3 0.237 1.011 0.989
H4 0.237 1.011 -0.989

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.42811.06521.0652
F21.42811.99991.9999
H31.06521.99991.9786
H41.06521.99991.9786

picture of fluoromethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 H3 105.749 F2 C1 H4 105.749
H3 C1 H4 136.488
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability