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: BLYP/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 BLYP/6-31G*
 hartrees
Energy at 0K-559.922941
Energy at 298.15K-559.922933
HF Energy-559.922941
Nuclear repulsion energy47.754562
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/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 727 721 8.69      

Unscaled Zero Point Vibrational Energy (zpe) 363.3 cm-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 360.3 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/6-31G*
B
0.47640

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 -1.088
Cl2 0.000 0.000 0.576

Atom - Atom Distances (Å)
  F1 Cl2
F11.6640
Cl21.6640

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/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.257      
2 Cl 0.257      


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 0.924 0.924
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 -15.447
Traceless
 xyz
x -0.847 0.000 0.000
y 0.000 -0.847 0.000
z 0.000 0.000 1.694
Polar
3z2-r23.388
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 1.101 0.000 0.000
y 0.000 1.101 0.000
z 0.000 0.000 2.565


<r2> (average value of r2) Å2
<r2> 27.269
(<r2>)1/2 5.222