return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2=FULL/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-138.901661
Energy at 298.15K-138.902962
HF Energy-138.469159
Nuclear repulsion energy32.261398
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/Def2TZVPP
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' 3209 3209 12.56      
2 A' 1518 1518 6.18      
3 A' 1206 1206 121.63      
4 A' 644 644 39.62      
5 A" 3368 3368 6.00      
6 A" 1206 1206 7.66      

Unscaled Zero Point Vibrational Energy (zpe) 5575.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5575.6 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/Def2TZVPP
ABC
8.90603 1.03552 0.93683

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.028 0.655 0.000
F2 0.028 -0.681 0.000
H3 -0.212 1.102 0.946
H4 -0.212 1.102 -0.946

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.33651.07341.0734
F21.33652.03282.0328
H31.07342.03281.8920
H41.07342.03281.8920

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 114.581 F2 C1 H4 114.581
H3 C1 H4 123.600
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability