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

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

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 SVWN/6-311G**
 hartrees
Energy at 0K-558.401232
Energy at 298.15K-558.401237
HF Energy-558.401232
Nuclear repulsion energy48.690711
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 SVWN/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 Σ 754 746 13.71      

Unscaled Zero Point Vibrational Energy (zpe) 377.1 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 373.2 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 SVWN/6-311G**
B
0.49526

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 -1.087
Cl2 0.000 0.000 0.576

Atom - Atom Distances (Å)
  F1 Cl2
F11.6628
Cl21.6628

picture of Chlorine monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.262      
2 Cl 0.262      


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 1.135 1.135
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.672 0.000 0.000
y 0.000 -17.672 0.000
z 0.000 0.000 -16.063
Traceless
 xyz
x -0.805 0.000 0.000
y 0.000 -0.805 0.000
z 0.000 0.000 1.610
Polar
3z2-r23.219
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 0.874 0.000 0.000
y 0.000 0.874 0.000
z 0.000 0.000 2.442


<r2> (average value of r2) Å2
<r2> 26.974
(<r2>)1/2 5.194