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

using model chemistry: CCSD(T)/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 CCSD(T)/Def2TZVPP
 hartrees
Energy at 0K-138.893147
Energy at 298.15K-138.894422
HF Energy-138.468919
Nuclear repulsion energy32.152095
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(T)/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' 3155 3155        
2 A' 1493 1493        
3 A' 1197 1197        
4 A' 604 604        
5 A" 3308 3308        
6 A" 1188 1188        

Unscaled Zero Point Vibrational Energy (zpe) 5472.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5472.7 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(T)/Def2TZVPP
ABC
8.81146 1.02984 0.93056

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.027 0.656 0.000
F2 0.027 -0.684 0.000
H3 -0.206 1.107 0.953
H4 -0.206 1.107 -0.953

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.34001.07931.0793
F21.34002.04142.0414
H31.07932.04141.9056
H41.07932.04141.9056

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 114.658 F2 C1 H4 114.658
H3 C1 H4 123.960
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability