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 SiF (silicon monofluoride)

using model chemistry: HF/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at HF/CEP-121G*
 hartrees
Energy at 0K-27.608806
Energy at 298.15K-27.608086
HF Energy-27.608806
Nuclear repulsion energy9.131464
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 HF/CEP-121G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 844 762 170.02      

Unscaled Zero Point Vibrational Energy (zpe) 421.8 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 381.0 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 HF/CEP-121G*
B
0.56586

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.033
F2 0.000 0.000 0.590

Atom - Atom Distances (Å)
  Si1 F2
Si11.6226
F21.6226

picture of silicon monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.429      
2 F -0.429      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -1.354 1.354
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.671 0.000 0.000
y 0.000 -13.997 0.000
z 0.000 0.000 -17.668
Traceless
 xyz
x -2.839 0.000 0.000
y 0.000 4.173 0.000
z 0.000 0.000 -1.334
Polar
3z2-r2-2.669
x2-y2-4.674
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.062 0.000 0.000
y 0.000 3.367 0.000
z 0.000 0.000 3.311


<r2> (average value of r2) Å2
<r2> 29.492
(<r2>)1/2 5.431