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: PBE1PBE/TZVP

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 PBE1PBE/TZVP
 hartrees
Energy at 0K-389.131651
Energy at 298.15K-389.130924
HF Energy-389.131651
Nuclear repulsion energy40.717175
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/TZVP
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 820 787 138.67      

Unscaled Zero Point Vibrational Energy (zpe) 410.1 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 393.6 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/TZVP
B
0.55560

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.641
F2 0.000 0.000 -0.997

Atom - Atom Distances (Å)
  Si1 F2
Si11.6375
F21.6375

picture of silicon monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.315      
2 F -0.315      


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 1.259 1.259
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.412 0.000 0.000
y 0.000 -19.831 0.000
z 0.000 0.000 -19.355
Traceless
 xyz
x 4.181 0.000 0.000
y 0.000 -2.448 0.000
z 0.000 0.000 -1.733
Polar
3z2-r2-3.466
x2-y24.419
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.162 0.000 0.000
y 0.000 3.537 0.000
z 0.000 0.000 3.593


<r2> (average value of r2) Å2
<r2> 26.057
(<r2>)1/2 5.105