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All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-389.737398
Energy at 298.15K 
HF Energy-389.737398
Nuclear repulsion energy47.275796
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 PBEPBEultrafine/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' 1888 1867 378.95 252.19 0.35 0.52
2 A' 823 814 57.73 15.82 0.48 0.65
3 A' 787 778 109.90 8.84 0.70 0.82

Unscaled Zero Point Vibrational Energy (zpe) 1749.0 cm-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 1729.4 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 PBEPBEultrafine/aug-cc-pVTZ
ABC
7.27389 0.53753 0.50054

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.065 -0.610 0.000
F2 0.065 1.035 0.000
H3 -1.486 -0.770 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.64551.5588
F21.64552.3794
H31.55882.3794

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 95.864
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.516      
2 F -0.408      
3 H -0.108      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.159 -1.015 0.000 1.027
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.916 0.673 0.000
y 0.673 -20.361 0.000
z 0.000 0.000 -16.430
Traceless
 xyz
x -2.520 0.673 0.000
y 0.673 -1.688 0.000
z 0.000 0.000 4.209
Polar
3z2-r28.417
x2-y2-0.555
xy0.673
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.809 0.096 0.000
y 0.096 4.825 0.000
z 0.000 0.000 4.596


<r2> (average value of r2) Å2
<r2> 29.769
(<r2>)1/2 5.456