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

using model chemistry: HSEh1PBE/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at HSEh1PBE/6-31G**
 hartrees
Energy at 0K-138.934622
Energy at 298.15K-138.935884
HF Energy-138.934622
Nuclear repulsion energy32.183861
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 HSEh1PBE/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3162 3017 12.60      
2 A' 1502 1434 9.24      
3 A' 1233 1177 100.04      
4 A' 581 554 39.00      
5 A" 3314 3163 20.12      
6 A" 1186 1132 7.69      

Unscaled Zero Point Vibrational Energy (zpe) 5488.9 cm-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 5238.1 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 HSEh1PBE/6-31G**
ABC
8.80151 1.03310 0.93301

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.027 0.653 0.000
F2 0.027 -0.683 0.000
H3 -0.205 1.114 0.954
H4 -0.205 1.114 -0.954

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.33551.08431.0843
F21.33552.04712.0471
H31.08432.04711.9072
H41.08432.04711.9072

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 115.159 F2 C1 H4 115.159
H3 C1 H4 123.150
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.004      
2 F -0.250      
3 H 0.123      
4 H 0.123      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.382 1.195 0.000 1.255
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.983 -0.417 0.000
y -0.417 -11.026 0.000
z 0.000 0.000 -10.373
Traceless
 xyz
x -1.284 -0.417 0.000
y -0.417 0.152 0.000
z 0.000 0.000 1.132
Polar
3z2-r22.265
x2-y2-0.957
xy-0.417
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.062 -0.120 0.000
y -0.120 1.908 0.000
z 0.000 0.000 1.848


<r2> (average value of r2) Å2
<r2> 18.096
(<r2>)1/2 4.254