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All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: mPW1PW91/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at mPW1PW91/6-31G*
 hartrees
Energy at 0K-389.885858
Energy at 298.15K 
HF Energy-389.885858
Nuclear repulsion energy47.971617
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 mPW1PW91/6-31G*
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' 2004 1900 469.02 197.80 0.52 0.69
2 A' 894 848 148.91 16.78 0.74 0.85
3 A' 865 820 36.64 18.43 0.68 0.81

Unscaled Zero Point Vibrational Energy (zpe) 1881.3 cm-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 1784.1 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 mPW1PW91/6-31G*
ABC
7.48470 0.55346 0.51535

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.064 -0.599 0.000
F2 0.064 1.020 0.000
H3 -1.467 -0.794 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.61981.5427
F21.61982.3735
H31.54272.3735

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 97.241
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.533      
2 F -0.382      
3 H -0.151      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.271 -0.843 0.000 0.886
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.392 0.823 0.000
y 0.823 -19.877 0.000
z 0.000 0.000 -15.608
Traceless
 xyz
x -2.649 0.823 0.000
y 0.823 -1.877 0.000
z 0.000 0.000 4.526
Polar
3z2-r29.053
x2-y2-0.515
xy0.823
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.111 0.504 0.000
y 0.504 3.327 0.000
z 0.000 0.000 3.325


<r2> (average value of r2) Å2
<r2> 28.909
(<r2>)1/2 5.377