return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G*
 hartrees
Energy at 0K-559.709476
Energy at 298.15K-559.709501
HF Energy-559.709476
Nuclear repulsion energy49.174474
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 HSEh1PBE/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 818 778 13.66      

Unscaled Zero Point Vibrational Energy (zpe) 408.9 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 388.9 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 HSEh1PBE/6-31G*
B
0.50515

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 -1.077
Cl2 0.000 0.000 0.570

Atom - Atom Distances (Å)
  F1 Cl2
F11.6465
Cl21.6465

picture of Chlorine monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.288      
2 Cl 0.288      


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 0.941 0.941
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.104 0.000 0.000
y 0.000 -17.104 0.000
z 0.000 0.000 -15.493
Traceless
 xyz
x -0.806 0.000 0.000
y 0.000 -0.806 0.000
z 0.000 0.000 1.612
Polar
3z2-r23.223
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 1.095 0.000 0.000
y 0.000 1.095 0.000
z 0.000 0.000 2.445


<r2> (average value of r2) Å2
<r2> 26.300
(<r2>)1/2 5.128