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

using model chemistry: BLYP/3-21G

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 BLYP/3-21G
 hartrees
Energy at 0K-557.176285
Energy at 298.15K-557.176259
HF Energy-557.176285
Nuclear repulsion energy45.332563
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 BLYP/3-21G
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 682 679 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 341.2 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 339.3 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 BLYP/3-21G
B
0.42930

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 -1.168
Cl2 0.000 0.000 0.618

Atom - Atom Distances (Å)
  F1 Cl2
F11.7860
Cl21.7860

picture of Chlorine monofluoride state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.178      
2 Cl 0.178      


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 0.742 0.742
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.142 0.000 0.000
y 0.000 -17.142 0.000
z 0.000 0.000 -15.710
Traceless
 xyz
x -0.716 0.000 0.000
y 0.000 -0.716 0.000
z 0.000 0.000 1.432
Polar
3z2-r22.864
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 0.440 0.000 0.000
y 0.000 0.440 0.000
z 0.000 0.000 2.570


<r2> (average value of r2) Å2
<r2> 29.179
(<r2>)1/2 5.402