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: CCSD(T)=FULL/aug-cc-pVTZ

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)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-138.931312
Energy at 298.15K-138.932588
HF Energy-138.464133
Nuclear repulsion energy32.196562
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)=FULL/aug-cc-pVTZ
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' 3178 3063        
2 A' 1486 1432        
3 A' 1190 1147        
4 A' 603 581        
5 A" 3295 3175        
6 A" 1184 1141        

Unscaled Zero Point Vibrational Energy (zpe) 5467.5 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 5269.1 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)=FULL/aug-cc-pVTZ
ABC
8.85545 1.03216 0.93278

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.027 0.656 0.000
F2 0.027 -0.683 0.000
H3 -0.204 1.104 0.951
H4 -0.204 1.104 -0.951

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.33891.07621.0762
F21.33892.03752.0375
H31.07622.03751.9014
H41.07622.03751.9014

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 114.624 F2 C1 H4 114.624
H3 C1 H4 124.115
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability