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

using model chemistry: HSEh1PBE/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HSEh1PBE/STO-3G
 hartrees
Energy at 0K-627.241159
Energy at 298.15K-627.241531
HF Energy-627.241159
Nuclear repulsion energy98.176675
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/STO-3G
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' 845 746 10.51      
2 A' 605 534 16.63      
3 A' 224 198 1.03      

Unscaled Zero Point Vibrational Energy (zpe) 836.8 cm-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 739.0 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/STO-3G
ABC
0.77987 0.23928 0.18310

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.315 -0.763 0.000
Cl2 0.000 0.566 0.000
O3 1.480 -0.345 0.000

Atom - Atom Distances (Å)
  F1 Cl2 O3
F11.87042.8265
Cl21.87041.7380
O32.82651.7380

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 103.069
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.033      
2 Cl 0.165      
3 O -0.132      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.668 0.446 0.000 0.804
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.467 0.435 0.000
y 0.435 -19.313 0.000
z 0.000 0.000 -20.136
Traceless
 xyz
x -0.742 0.435 0.000
y 0.435 0.989 0.000
z 0.000 0.000 -0.247
Polar
3z2-r2-0.493
x2-y2-1.154
xy0.435
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.284 0.248 0.000
y 0.248 1.259 0.000
z 0.000 0.000 0.077


<r2> (average value of r2) Å2
<r2> 57.217
(<r2>)1/2 7.564