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All results from a given calculation for HSiF (fluorosilylene)

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 CS 1A'
Energy calculated at HSEh1PBE/6-31G**
 hartrees
Energy at 0K-389.708334
Energy at 298.15K 
HF Energy-389.708334
Nuclear repulsion energy47.936788
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 A' 1981 1890 445.87 198.16 0.51 0.68
2 A' 890 849 144.15 14.29 0.73 0.84
3 A' 861 821 36.98 20.20 0.69 0.82

Unscaled Zero Point Vibrational Energy (zpe) 1865.4 cm-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 1780.2 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**
ABC
7.45060 0.55288 0.51468

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.064 -0.600 0.000
F2 0.064 1.021 0.000
H3 -1.470 -0.794 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.62071.5461
F21.62072.3763
H31.54612.3763

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 97.218
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 Si 0.545      
2 F -0.379      
3 H -0.166      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.280 -0.838 0.000 0.884
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.408 0.829 0.000
y 0.829 -19.902 0.000
z 0.000 0.000 -15.653
Traceless
 xyz
x -2.631 0.829 0.000
y 0.829 -1.872 0.000
z 0.000 0.000 4.502
Polar
3z2-r29.005
x2-y2-0.506
xy0.829
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.142 0.500 0.000
y 0.500 3.367 0.000
z 0.000 0.000 3.352


<r2> (average value of r2) Å2
<r2> 28.953
(<r2>)1/2 5.381