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: QCISD(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 QCISD(T)/Def2TZVPP
 hartrees
Energy at 0K-138.893702
Energy at 298.15K-138.894978
HF Energy-138.468897
Nuclear repulsion energy32.136565
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 QCISD(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' 3154 3154        
2 A' 1491 1491        
3 A' 1193 1193        
4 A' 606 606        
5 A" 3307 3307        
6 A" 1187 1187        

Unscaled Zero Point Vibrational Energy (zpe) 5469.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5469.3 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 QCISD(T)/Def2TZVPP
ABC
8.80578 1.02870 0.92966

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.028 0.657 0.000
F2 0.028 -0.684 0.000
H3 -0.207 1.107 0.953
H4 -0.207 1.107 -0.953

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.34091.07941.0794
F21.34092.04192.0419
H31.07942.04191.9057
H41.07942.04191.9057

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 114.623 F2 C1 H4 114.623
H3 C1 H4 123.960
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability