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

using model chemistry: CCSD=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-138.843898
Energy at 298.15K-138.845221
HF Energy-138.462359
Nuclear repulsion energy32.156542
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/TZVP
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' 3179 3012 13.22      
2 A' 1516 1436 8.93      
3 A' 1202 1139 122.81      
4 A' 688 652 33.52      
5 A" 3331 3156 11.90      
6 A" 1211 1148 9.23      

Unscaled Zero Point Vibrational Energy (zpe) 5563.3 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 5271.2 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/TZVP
ABC
8.78959 1.02987 0.93199

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.657 0.000
F2 0.030 -0.683 0.000
H3 -0.224 1.102 0.950
H4 -0.224 1.102 -0.950

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.34021.07931.0793
F21.34022.03822.0382
H31.07932.03821.8997
H41.07932.03821.8997

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 114.355 F2 C1 H4 114.355
H3 C1 H4 123.288
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability