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

using model chemistry: HF/6-31+G**

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 HF/6-31+G**
 hartrees
Energy at 0K-558.827413
Energy at 298.15K-558.827464
HF Energy-558.827413
Nuclear repulsion energy50.173499
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 HF/6-31+G**
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 906 819 41.21      

Unscaled Zero Point Vibrational Energy (zpe) 453.0 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 409.6 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 HF/6-31+G**
B
0.52589

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 -1.055
Cl2 0.000 0.000 0.559

Atom - Atom Distances (Å)
  F1 Cl2
F11.6137
Cl21.6137

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 HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.309      
2 Cl 0.309      


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 1.289 1.289
CHELPG        
AIM        
ESP 0.000 0.000 1.210 1.210


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.441 0.000 0.000
y 0.000 -17.441 0.000
z 0.000 0.000 -16.282
Traceless
 xyz
x -0.579 0.000 0.000
y 0.000 -0.579 0.000
z 0.000 0.000 1.158
Polar
3z2-r22.317
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 1.316 0.000 0.000
y 0.000 1.316 0.000
z 0.000 0.000 2.730


<r2> (average value of r2) Å2
<r2> 25.975
(<r2>)1/2 5.097