return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: PBEPBE/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 PBEPBE/cc-pVTZ
 hartrees
Energy at 0K-389.733420
Energy at 298.15K 
HF Energy-389.733420
Nuclear repulsion energy47.355484
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/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' 1885 1872 366.60 228.27 0.40 0.57
2 A' 829 824 70.65 24.97 0.73 0.85
3 A' 801 795 85.09 7.33 0.60 0.75

Unscaled Zero Point Vibrational Energy (zpe) 1757.5 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 1745.4 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 PBEPBE/cc-pVTZ
ABC
7.27760 0.53954 0.50230

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.065 -0.609 0.000
F2 0.065 1.033 0.000
H3 -1.486 -0.776 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.64201.5596
F21.64202.3828
H31.55962.3828

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 96.155
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.343      
2 F -0.246      
3 H -0.097      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.097 -0.899 0.000 0.904
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.774 0.635 0.000
y 0.635 -19.940 0.000
z 0.000 0.000 -16.208
Traceless
 xyz
x -2.700 0.635 0.000
y 0.635 -1.448 0.000
z 0.000 0.000 4.148
Polar
3z2-r28.297
x2-y2-0.834
xy0.635
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.205 0.264 0.000
y 0.264 4.070 0.000
z 0.000 0.000 3.909


<r2> (average value of r2) Å2
<r2> 29.554
(<r2>)1/2 5.436