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All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-389.786036
Energy at 298.15K 
HF Energy-389.786036
Nuclear repulsion energy47.884474
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/aug-cc-pVTZ
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' 1966 1891 390.72 249.95 0.35 0.52
2 A' 858 825 70.53 14.21 0.44 0.62
3 A' 830 798 122.70 7.14 0.73 0.84

Unscaled Zero Point Vibrational Energy (zpe) 1827.0 cm-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 1757.3 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 HSEh1PBE/aug-cc-pVTZ
ABC
7.43674 0.55170 0.51360

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.064 -0.602 0.000
F2 0.064 1.022 0.000
H3 -1.470 -0.767 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.62381.5428
F21.62382.3563
H31.54282.3563

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 96.130
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.533      
2 F -0.427      
3 H -0.106      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.230 -1.010 0.000 1.036
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.743 0.795 0.000
y 0.795 -20.402 0.000
z 0.000 0.000 -16.173
Traceless
 xyz
x -2.455 0.795 0.000
y 0.795 -1.944 0.000
z 0.000 0.000 4.400
Polar
3z2-r28.800
x2-y2-0.341
xy0.795
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.540 0.112 0.000
y 0.112 4.536 0.000
z 0.000 0.000 4.532


<r2> (average value of r2) Å2
<r2> 29.247
(<r2>)1/2 5.408