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

using model chemistry: ROMP2/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at ROMP2/cc-pVDZ
 hartrees
Energy at 0K-138.717119
Energy at 298.15K-138.718430
HF Energy-138.408644
Nuclear repulsion energy31.989434
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 ROMP2/cc-pVDZ
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' 3195 3195        
2 A' 1500 1500        
3 A' 1206 1206        
4 A' 668 668        
5 A" 3357 3357        
6 A" 1191 1191        

Unscaled Zero Point Vibrational Energy (zpe) 5558.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5558.6 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 ROMP2/cc-pVDZ
ABC
8.64426 1.02091 0.92344

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.658 0.000
F2 0.031 -0.686 0.000
H3 -0.230 1.115 0.957
H4 -0.230 1.115 -0.957

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.34381.09201.0920
F21.34382.05572.0557
H31.09202.05571.9142
H41.09202.05571.9142

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 114.730 F2 C1 H4 114.730
H3 C1 H4 122.442
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.178      
2 F -0.292      
3 H 0.057      
4 H 0.057      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 18.296
(<r2>)1/2 4.277