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

using model chemistry: QCISD(T)=FULL/aug-cc-pVQZ

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)=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-138.998129
Energy at 298.15K-138.999385
HF Energy-138.473618
Nuclear repulsion energy32.237738
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)=FULL/aug-cc-pVQZ
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' 3160 3160        
2 A' 1482 1482        
3 A' 1192 1192        
4 A' 573 573        
5 A" 3317 3317        
6 A" 1183 1183        

Unscaled Zero Point Vibrational Energy (zpe) 5453.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5453.1 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 QCISD(T)=FULL/aug-cc-pVQZ
ABC
8.85444 1.03586 0.93515

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.026 0.654 0.000
F2 0.026 -0.682 0.000
H3 -0.196 1.105 0.952
H4 -0.196 1.105 -0.952

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.33611.07691.0769
F21.33612.03722.0372
H31.07692.03721.9048
H41.07692.03721.9048

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 114.758 F2 C1 H4 114.758
H3 C1 H4 124.351
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability