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All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: B3PW91/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3PW91/aug-cc-pVDZ
 hartrees
Energy at 0K-389.868653
Energy at 298.15K 
HF Energy-389.868653
Nuclear repulsion energy46.780053
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 B3PW91/aug-cc-pVDZ
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' 1956 1887 379.71 247.39 0.36 0.53
2 A' 840 811 60.34 13.95 0.51 0.68
3 A' 791 763 123.30 8.44 0.65 0.79

Unscaled Zero Point Vibrational Energy (zpe) 1793.5 cm-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 1730.0 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 B3PW91/aug-cc-pVDZ
ABC
7.31346 0.52449 0.48940

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.064 -0.619 0.000
F2 0.064 1.048 0.000
H3 -1.482 -0.769 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.66631.5533
F21.66632.3855
H31.55332.3855

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 95.556
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.432      
2 F -0.471      
3 H 0.039      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.220 -1.253 0.000 1.272
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.709 0.747 0.000
y 0.747 -20.396 0.000
z 0.000 0.000 -16.156
Traceless
 xyz
x -2.433 0.747 0.000
y 0.747 -1.963 0.000
z 0.000 0.000 4.396
Polar
3z2-r28.792
x2-y2-0.313
xy0.747
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.475 0.108 0.000
y 0.108 4.620 0.000
z 0.000 0.000 4.334


<r2> (average value of r2) Å2
<r2> 30.040
(<r2>)1/2 5.481