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All results from a given calculation for CH2F (fluoromethyl 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 CS 2A
Energy calculated at MP2=FULL/6-31+G**
 hartrees
Energy at 0K-138.718863
Energy at 298.15K-138.720210
HF Energy-138.414712
Nuclear repulsion energy31.884875
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' 3253 3056 15.04      
2 A' 1520 1427 8.35      
3 A' 1166 1095 134.14      
4 A' 760 713 30.84      
5 A" 3419 3211 7.61      
6 A" 1204 1131 7.64      

Unscaled Zero Point Vibrational Energy (zpe) 5661.0 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 5316.8 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
8.75096 1.00796 0.91545

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.033 0.668 0.000
F2 0.033 -0.690 0.000
H3 -0.244 1.099 0.947
H4 -0.244 1.099 -0.947

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.35801.07651.0765
F21.35802.04252.0425
H31.07652.04251.8943
H41.07652.04251.8943

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 113.567 F2 C1 H4 113.567
H3 C1 H4 123.260
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability