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

using model chemistry: CCSD=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at CCSD=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-138.804628
Energy at 298.15K-138.805950
HF Energy-138.413560
Nuclear repulsion energy32.342813
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 CCSD=FULL/6-31G(2df,p)
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' 3190 3004 10.68      
2 A' 1517 1428 7.95      
3 A' 1242 1169 94.74      
4 A' 680 640 30.50      
5 A" 3336 3142 12.99      
6 A" 1214 1143 8.59      

Unscaled Zero Point Vibrational Energy (zpe) 5589.4 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 5262.9 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 CCSD=FULL/6-31G(2df,p)
ABC
8.84183 1.04352 0.94391

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.650 0.000
F2 0.030 -0.679 0.000
H3 -0.227 1.104 0.946
H4 -0.227 1.104 -0.946

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.32891.08041.0804
F21.32892.03432.0343
H31.08042.03431.8930
H41.08042.03431.8930

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 114.816 F2 C1 H4 114.816
H3 C1 H4 122.330
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability