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

using model chemistry: HSEh1PBE/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HSEh1PBE/daug-cc-pVTZ
 hartrees
Energy at 0K-489.086257
Energy at 298.15K 
HF Energy-489.086257
Nuclear repulsion energy100.089160
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 HSEh1PBE/daug-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 A1 840 840 133.38 4.26 0.58 0.73
2 A1 334 334 17.24 0.79 0.12 0.22
3 B2 850 850 176.16 5.81 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1011.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1011.7 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 HSEh1PBE/daug-cc-pVTZ
ABC
0.97808 0.29046 0.22395

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.582
F2 0.000 1.236 -0.452
F3 0.000 -1.236 -0.452

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.61151.6115
F21.61152.4718
F31.61152.4718

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 100.152
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.173      
2 F -0.586      
3 F -0.586      


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 1.221 1.221
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.924 0.000 0.000
y 0.000 -25.004 0.000
z 0.000 0.000 -23.585
Traceless
 xyz
x 4.370 0.000 0.000
y 0.000 -3.249 0.000
z 0.000 0.000 -1.121
Polar
3z2-r2-2.241
x2-y25.080
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.384 0.000 0.000
y 0.000 4.482 0.000
z 0.000 0.000 4.119


<r2> (average value of r2) Å2
<r2> 50.181
(<r2>)1/2 7.084