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

using model chemistry: wB97X-D/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 wB97X-D/6-31G
 hartrees
Energy at 0K-559.865119
Energy at 298.15K-559.865132
HF Energy-559.865119
Nuclear repulsion energy 
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 wB97X-D/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 779 779 4.27      

Unscaled Zero Point Vibrational Energy (zpe) 389.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 389.6 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 wB97X-D/6-31G
B
0.44732

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 -1.144
Cl2 0.000 0.000 0.606

Atom - Atom Distances (Å)
  F1 Cl2
F11.7497
Cl21.7497

picture of Chlorine monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.289      
2 Cl 0.289      


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 1.284 1.284
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.139 0.000 0.000
y 0.000 -17.139 0.000
z 0.000 0.000 -16.186
Traceless
 xyz
x -0.477 0.000 0.000
y 0.000 -0.477 0.000
z 0.000 0.000 0.953
Polar
3z2-r21.906
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 0.560 0.000 0.000
y 0.000 0.560 0.000
z 0.000 0.000 2.786


<r2> (average value of r2) Å2
<r2> 28.521
(<r2>)1/2 5.341