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All results from a given calculation for SiF (silicon monofluoride)

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/TZVP
 hartrees
Energy at 0K-389.110227
Energy at 298.15K-389.109487
HF Energy-389.110227
Nuclear repulsion energy40.166463
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 PBEPBEultrafine/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 779 770 117.90      

Unscaled Zero Point Vibrational Energy (zpe) 389.3 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 384.9 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 PBEPBEultrafine/TZVP
B
0.54067

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.650
F2 0.000 0.000 -1.010

Atom - Atom Distances (Å)
  Si1 F2
Si11.6600
F21.6600

picture of silicon monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.289      
2 F -0.289      


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 1.232 1.232
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.966 0.000 0.000
y 0.000 -15.594 0.000
z 0.000 0.000 -19.201
Traceless
 xyz
x -2.569 0.000 0.000
y 0.000 3.989 0.000
z 0.000 0.000 -1.421
Polar
3z2-r2-2.842
x2-y2-4.372
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.539 0.000 0.000
y 0.000 3.148 0.000
z 0.000 0.000 3.812


<r2> (average value of r2) Å2
<r2> 26.497
(<r2>)1/2 5.148