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All results from a given calculation for FClO (chlorosyl fluoride)

using model chemistry: SVWN/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 SVWN/3-21G
 hartrees
Energy at 0K-629.909350
Energy at 298.15K-629.909831
HF Energy-629.909350
Nuclear repulsion energy99.752653
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 SVWN/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' 862 846 10.74      
2 A' 557 547 30.40      
3 A' 251 246 6.21      

Unscaled Zero Point Vibrational Energy (zpe) 834.8 cm-1
Scaled (by 0.9819) Zero Point Vibrational Energy (zpe) 819.7 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 SVWN/3-21G
ABC
1.00697 0.22394 0.18320

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.348 -0.767 0.000
Cl2 0.000 0.503 0.000
O3 1.517 -0.205 0.000

Atom - Atom Distances (Å)
  F1 Cl2 O3
F11.85222.9202
Cl21.85221.6740
O32.92021.6740

picture of chlorosyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 Cl2 O3 111.717
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.224      
2 Cl 0.594      
3 O -0.370      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.508 1.738 0.000 1.811
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.692 -0.267 0.000
y -0.267 -20.821 0.000
z 0.000 0.000 -21.996
Traceless
 xyz
x -3.284 -0.267 0.000
y -0.267 2.523 0.000
z 0.000 0.000 0.760
Polar
3z2-r21.521
x2-y2-3.871
xy-0.267
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.413 0.323 0.000
y 0.323 1.877 0.000
z 0.000 0.000 0.586


<r2> (average value of r2) Å2
<r2> 58.759
(<r2>)1/2 7.665