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

using model chemistry: LSDA/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at LSDA/6-31+G**
 hartrees
Energy at 0K-138.394573
Energy at 298.15K-138.395650
HF Energy-138.394573
Nuclear repulsion energy32.169876
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 LSDA/6-31+G**
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' 3088 3041 8.49      
2 A' 1409 1388 5.79      
3 A' 1216 1198 119.45      
4 A' 368 362 89.71      
5 A" 3250 3201 3.25      
6 A" 1129 1112 5.37      

Unscaled Zero Point Vibrational Energy (zpe) 5230.1 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 5151.7 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 LSDA/6-31+G**
ABC
8.62458 1.03899 0.93152

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.019 0.651 0.000
F2 0.019 -0.682 0.000
H3 -0.145 1.117 0.974
H4 -0.145 1.117 -0.974

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.33241.09271.0927
F21.33242.05252.0525
H31.09272.05251.9485
H41.09272.05251.9485

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 115.275 F2 C1 H4 115.275
H3 C1 H4 126.157
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.154      
2 F -0.189      
3 H 0.172      
4 H 0.172      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.357 1.237 0.000 1.288
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.074 -0.405 0.000
y -0.405 -11.749 0.000
z 0.000 0.000 -10.669
Traceless
 xyz
x -1.865 -0.405 0.000
y -0.405 0.122 0.000
z 0.000 0.000 1.743
Polar
3z2-r23.485
x2-y2-1.324
xy-0.405
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.992 -0.038 0.000
y -0.038 2.356 0.000
z 0.000 0.000 2.005


<r2> (average value of r2) Å2
<r2> 18.555
(<r2>)1/2 4.308