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All results from a given calculation for ClF (Chlorine monofluoride)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ+
Energy calculated at LSDA/6-31G**
 hartrees
Energy at 0K-558.338020
Energy at 298.15K-558.338043
HF Energy-558.338020
Nuclear repulsion energy49.229558
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/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 809 794 12.99      

Unscaled Zero Point Vibrational Energy (zpe) 404.6 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 397.1 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 LSDA/6-31G**
B
0.50629

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 -1.075
Cl2 0.000 0.000 0.569

Atom - Atom Distances (Å)
  F1 Cl2
F11.6446
Cl21.6446

picture of Chlorine monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.265      
2 Cl 0.265      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.863 0.863
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.128 0.000 0.000
y 0.000 -17.128 0.000
z 0.000 0.000 -15.479
Traceless
 xyz
x -0.824 0.000 0.000
y 0.000 -0.824 0.000
z 0.000 0.000 1.649
Polar
3z2-r23.298
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.106 0.000 0.000
y 0.000 1.106 0.000
z 0.000 0.000 2.375


<r2> (average value of r2) Å2
<r2> 26.271
(<r2>)1/2 5.126