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All results from a given calculation for ClOF (Chlorine hypofluorite)

using model chemistry: B2PLYP/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP/3-21G
 hartrees
Energy at 0K-631.582327
Energy at 298.15K-631.582974
HF Energy-631.472905
Nuclear repulsion energy95.519045
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 B2PLYP/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 A' 960 960 19.22      
2 A' 650 650 16.11      
3 A' 321 321 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 965.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 965.3 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 B2PLYP/3-21G
ABC
1.41846 0.18649 0.16482

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.774 -0.759 0.000
O2 0.000 0.910 0.000
F3 1.462 0.624 0.000

Atom - Atom Distances (Å)
  Cl1 O2 F3
Cl11.83912.6285
O21.83911.4892
F32.62851.4892

picture of Chlorine hypofluorite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 O2 F3 103.823
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.156      
2 O -0.086      
3 F -0.070      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.458 -0.463 0.000 0.651
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.924 0.494 0.000
y 0.494 -21.215 0.000
z 0.000 0.000 -22.631
Traceless
 xyz
x -0.002 0.494 0.000
y 0.494 1.063 0.000
z 0.000 0.000 -1.062
Polar
3z2-r2-2.124
x2-y2-0.710
xy0.494
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.920 1.343 0.000
y 1.343 2.871 0.000
z 0.000 0.000 0.505


<r2> (average value of r2) Å2
<r2> 63.009
(<r2>)1/2 7.938