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All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: B3LYP/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 B3LYP/aug-cc-pVTZ
 hartrees
Energy at 0K-390.007755
Energy at 298.15K 
HF Energy-390.007755
Nuclear repulsion energy47.704245
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 B3LYP/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' 1957 1893 405.56 251.25 0.36 0.52
2 A' 859 831 68.45 14.62 0.44 0.61
3 A' 814 787 125.40 7.39 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 1814.6 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 1755.6 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 B3LYP/aug-cc-pVTZ
ABC
7.46317 0.54676 0.50944

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.064 -0.605 0.000
F2 0.064 1.026 0.000
H3 -1.467 -0.771 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.63121.5402
F21.63122.3610
H31.54022.3610

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 96.185
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.578      
2 F -0.451      
3 H -0.127      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.173 -1.095 0.000 1.108
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.896 0.723 0.000
y 0.723 -20.502 0.000
z 0.000 0.000 -16.241
Traceless
 xyz
x -2.524 0.723 0.000
y 0.723 -1.934 0.000
z 0.000 0.000 4.457
Polar
3z2-r28.915
x2-y2-0.393
xy0.723
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.568 0.108 0.000
y 0.108 4.590 0.000
z 0.000 0.000 4.521


<r2> (average value of r2) Å2
<r2> 29.443
(<r2>)1/2 5.426