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All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: wB97X-D/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 wB97X-D/cc-pVTZ
 hartrees
Energy at 0K-389.944992
Energy at 298.15K 
HF Energy-389.944992
Nuclear repulsion energy47.970521
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 wB97X-D/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' 1985 1898 399.88 241.73 0.40 0.57
2 A' 878 840 82.30 22.90 0.72 0.84
3 A' 847 810 110.73 5.85 0.67 0.81

Unscaled Zero Point Vibrational Energy (zpe) 1855.2 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 1773.5 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 wB97X-D/cc-pVTZ
ABC
7.51696 0.55316 0.51524

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.064 -0.601 0.000
F2 0.064 1.021 0.000
H3 -1.462 -0.772 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.62141.5356
F21.62142.3542
H31.53562.3542

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 96.404
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.372      
2 F -0.279      
3 H -0.093      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.212 -0.944 0.000 0.968
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.636 0.818 0.000
y 0.818 -20.110 0.000
z 0.000 0.000 -15.915
Traceless
 xyz
x -2.624 0.818 0.000
y 0.818 -1.834 0.000
z 0.000 0.000 4.458
Polar
3z2-r28.917
x2-y2-0.526
xy0.818
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.015 0.296 0.000
y 0.296 3.884 0.000
z 0.000 0.000 3.933


<r2> (average value of r2) Å2
<r2> 29.052
(<r2>)1/2 5.390