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All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: wB97X-D/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-389.943365
Energy at 298.15K 
HF Energy-389.943365
Nuclear repulsion energy48.029874
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/6-311+G(3df,2p)
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' 2019 2019 396.28 237.14 0.43 0.60
2 A' 876 876 71.18 15.92 0.57 0.72
3 A' 833 833 133.57 7.13 0.73 0.84

Unscaled Zero Point Vibrational Energy (zpe) 1864.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1864.4 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 wB97X-D/6-311+G(3df,2p)
ABC
7.55818 0.55432 0.51644

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.063 -0.600 0.000
F2 0.063 1.019 0.000
H3 -1.458 -0.768 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.61991.5308
F21.61992.3472
H31.53082.3472

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 96.271
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.411      
2 F -0.326      
3 H -0.084      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.291 -0.991 0.000 1.033
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.643 0.876 0.000
y 0.876 -20.334 0.000
z 0.000 0.000 -16.066
Traceless
 xyz
x -2.443 0.876 0.000
y 0.876 -1.979 0.000
z 0.000 0.000 4.423
Polar
3z2-r28.846
x2-y2-0.309
xy0.876
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.267 0.128 0.000
y 0.128 4.292 0.000
z 0.000 0.000 4.303


<r2> (average value of r2) Å2
<r2> 29.085
(<r2>)1/2 5.393