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

using model chemistry: ROHF/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 ROHF/6-31G*
 hartrees
Energy at 0K-558.819521
Energy at 298.15K-558.819573
HF Energy-558.819521
Nuclear repulsion energy50.207835
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 ROHF/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 914 814 25.65      

Unscaled Zero Point Vibrational Energy (zpe) 457.2 cm-1
Scaled (by 0.8904) Zero Point Vibrational Energy (zpe) 407.1 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 ROHF/6-31G*
B
0.52661

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 -1.054
Cl2 0.000 0.000 0.558

Atom - Atom Distances (Å)
  F1 Cl2
F11.6126
Cl21.6126

picture of Chlorine monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.363      
2 Cl 0.363      


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 1.208 1.208
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.200 0.000 0.000
y 0.000 -17.200 0.000
z 0.000 0.000 -15.780
Traceless
 xyz
x -0.710 0.000 0.000
y 0.000 -0.710 0.000
z 0.000 0.000 1.420
Polar
3z2-r22.839
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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 25.749
(<r2>)1/2 5.074