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All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: PBE1PBE/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBE1PBE/Def2TZVPP
 hartrees
Energy at 0K-389.763475
Energy at 298.15K 
HF Energy-389.763475
Nuclear repulsion energy48.184871
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 PBE1PBE/Def2TZVPP
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' 1969 1969 372.52 227.47 0.40 0.57
2 A' 868 868 78.75 22.57 0.73 0.84
3 A' 848 848 112.33 6.15 0.68 0.81

Unscaled Zero Point Vibrational Energy (zpe) 1842.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1842.3 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 PBE1PBE/Def2TZVPP
ABC
7.46618 0.55925 0.52028

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.064 -0.598 0.000
F2 0.064 1.015 0.000
H3 -1.467 -0.767 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.61251.5406
F21.61252.3496
H31.54062.3496

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 96.321
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.385      
2 F -0.283      
3 H -0.102      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.181 -0.942 0.000 0.960
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.639 0.763 0.000
y 0.763 -20.104 0.000
z 0.000 0.000 -15.997
Traceless
 xyz
x -2.588 0.763 0.000
y 0.763 -1.786 0.000
z 0.000 0.000 4.375
Polar
3z2-r28.749
x2-y2-0.535
xy0.763
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.021 0.265 0.000
y 0.265 3.938 0.000
z 0.000 0.000 3.925


<r2> (average value of r2) Å2
<r2> 28.919
(<r2>)1/2 5.378