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

using model chemistry: ROMP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at ROMP2/6-311G**
 hartrees
Energy at 0K-138.773163
Energy at 298.15K-138.774476
HF Energy-138.440216
Nuclear repulsion energy32.152184
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 ROMP2/6-311G**
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' 1519 1519        
3 A' 1207 1207        
4 A' 665 665        
5 A" 3355 3355        
6 A" 1210 1210        

Unscaled Zero Point Vibrational Energy (zpe) 5575.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5575.2 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 ROMP2/6-311G**
ABC
8.78477 1.02977 0.93190

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.656 0.000
F2 0.030 -0.683 0.000
H3 -0.225 1.105 0.950
H4 -0.225 1.105 -0.950

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.33951.08111.0811
F21.33952.04082.0408
H31.08112.04081.9000
H41.08112.04081.9000

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 114.512 F2 C1 H4 114.512
H3 C1 H4 122.980
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.091      
2 F -0.292      
3 H 0.100      
4 H 0.100      


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> 18.190
(<r2>)1/2 4.265