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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: HF/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/6-31G
 hartrees
Energy at 0K-1056.730587
Energy at 298.15K-1056.732573
Nuclear repulsion energy206.372267
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 HF/6-31G
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' 3441 3107 0.94      
2 A' 1446 1306 25.47      
3 A' 1184 1069 178.63      
4 A' 739 667 56.51      
5 A' 453 409 4.87      
6 A' 285 257 1.10      
7 A" 1378 1244 83.97      
8 A" 825 745 257.79      
9 A" 375 339 1.81      

Unscaled Zero Point Vibrational Energy (zpe) 5062.7 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 4571.1 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 HF/6-31G
ABC
0.22651 0.10301 0.07411

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.186 0.536 0.000
H2 -1.054 1.156 0.000
F3 0.942 1.317 0.000
Cl4 -0.186 -0.477 1.505
Cl5 -0.186 -0.477 -1.505

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.06711.37131.81421.8142
H21.06712.00282.38442.3844
F31.37132.00282.59872.5987
Cl41.81422.38442.59873.0094
Cl51.81422.38442.59873.0094

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.824 H2 C1 Cl4 108.922
H2 C1 Cl5 108.922 F3 C1 Cl4 108.537
F3 C1 Cl5 108.537 Cl4 C1 Cl5 112.080
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.094      
2 H 0.281      
3 F -0.366      
4 Cl 0.090      
5 Cl 0.090      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.902 0.769 0.000 2.051
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.858 -2.901 0.000
y -2.901 -36.967 0.000
z 0.000 0.000 -38.574
Traceless
 xyz
x 0.913 -2.901 0.000
y -2.901 0.749 0.000
z 0.000 0.000 -1.661
Polar
3z2-r2-3.323
x2-y20.110
xy-2.901
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.402 0.184 0.000
y 0.184 3.543 0.000
z 0.000 0.000 6.202


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000