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All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: PBEPBE/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBEPBE/3-21G
 hartrees
Energy at 0K-387.584055
Energy at 298.15K 
HF Energy-387.584055
Nuclear repulsion energy46.218493
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 PBEPBE/3-21G
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' 1801 1784 412.31 191.51 0.50 0.66
2 A' 841 834 80.91 23.95 0.71 0.83
3 A' 801 794 26.30 17.61 0.65 0.79

Unscaled Zero Point Vibrational Energy (zpe) 1721.5 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 1705.9 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 PBEPBE/3-21G
ABC
7.12237 0.51207 0.47772

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.065 -0.621 0.000
F2 0.065 1.061 0.000
H3 -1.505 -0.857 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.68241.5880
F21.68242.4793
H31.58802.4793

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 98.553
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.507      
2 F -0.320      
3 H -0.187      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.287 -0.522 0.000 0.596
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.031 0.668 0.000
y 0.668 -20.775 0.000
z 0.000 0.000 -15.981
Traceless
 xyz
x -2.653 0.668 0.000
y 0.668 -2.269 0.000
z 0.000 0.000 4.923
Polar
3z2-r29.845
x2-y2-0.256
xy0.668
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.937 0.600 0.000
y 0.600 3.493 0.000
z 0.000 0.000 3.166


<r2> (average value of r2) Å2
<r2> 30.666
(<r2>)1/2 5.538