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All results from a given calculation for SiF2 (Silicon difluoride)

using model chemistry: PBEPBEultrafine/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBEultrafine/Def2TZVPP
 hartrees
Energy at 0K-489.040440
Energy at 298.15K 
HF Energy-489.040440
Nuclear repulsion energy99.217332
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/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 806 806 114.26 4.67 0.53 0.69
2 A1 317 317 13.86 0.71 0.34 0.51
3 B2 824 824 157.73 5.99 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 973.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 973.3 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/Def2TZVPP
ABC
0.98561 0.28180 0.21914

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.580
F2 0.000 1.255 -0.451
F3 0.000 -1.255 -0.451

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.62351.6235
F21.62352.5095
F31.62352.5095

picture of Silicon difluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 101.220
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.491      
2 F -0.245      
3 F -0.245      


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 1.101 1.101
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.043 0.000 0.000
y 0.000 -24.763 0.000
z 0.000 0.000 -23.211
Traceless
 xyz
x 3.944 0.000 0.000
y 0.000 -3.136 0.000
z 0.000 0.000 -0.808
Polar
3z2-r2-1.616
x2-y24.720
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.993 0.000 0.000
y 0.000 4.296 0.000
z 0.000 0.000 3.842


<r2> (average value of r2) Å2
<r2> 50.859
(<r2>)1/2 7.132