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All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: B2PLYP/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP/6-31G(2df,p)
 hartrees
Energy at 0K-389.737591
Energy at 298.15K 
HF Energy-389.633181
Nuclear repulsion energy48.263424
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 B2PLYP/6-31G(2df,p)
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' 2009 1918 372.64 173.88 0.48 0.65
2 A' 897 856 110.14 14.58 0.74 0.85
3 A' 866 827 60.78 7.36 0.55 0.71

Unscaled Zero Point Vibrational Energy (zpe) 1885.5 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 1800.7 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 B2PLYP/6-31G(2df,p)
ABC
7.56713 0.56031 0.52168

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.063 -0.596 0.000
F2 0.063 1.014 0.000
H3 -1.458 -0.783 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.61021.5331
F21.61022.3548
H31.53312.3548

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 97.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.287      
2 F -0.239      
3 H -0.048      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.304 -0.738 0.000 0.798
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.413 0.868 -0.007
y 0.868 -19.796 0.014
z -0.007 0.014 -15.942
Traceless
 xyz
x -2.544 0.868 -0.007
y 0.868 -1.618 0.014
z -0.007 0.014 4.162
Polar
3z2-r28.325
x2-y2-0.617
xy0.868
xz-0.007
yz0.014


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.331 0.321 0.000
y 0.321 3.634 0.000
z 0.000 0.000 3.714


<r2> (average value of r2) Å2
<r2> 28.753
(<r2>)1/2 5.362