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

using model chemistry: mPW1PW91/aug-cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/aug-cc-pCVTZ
 hartrees
Energy at 0K-489.330481
Energy at 298.15K 
HF Energy-489.330481
Nuclear repulsion energy100.625891
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 mPW1PW91/aug-cc-pCVTZ
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 845 845 133.35 3.96 0.65 0.79
2 A1 338 338 17.62 0.81 0.12 0.22
3 B2 858 858 175.29 5.73 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1020.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1020.1 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 mPW1PW91/aug-cc-pCVTZ
ABC
0.99703 0.29231 0.22604

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/aug-cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.576
F2 0.000 1.232 -0.448
F3 0.000 -1.232 -0.448

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.60221.6022
F21.60222.4640
F31.60222.4640

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 100.514
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.931      
2 F -0.465      
3 F -0.465      


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 1.137 1.137
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.867 0.000 0.000
y 0.000 -24.854 0.000
z 0.000 0.000 -23.559
Traceless
 xyz
x 4.340 0.000 0.000
y 0.000 -3.141 0.000
z 0.000 0.000 -1.199
Polar
3z2-r2-2.397
x2-y24.988
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.361 0.000 0.000
y 0.000 4.422 0.000
z 0.000 0.000 4.065


<r2> (average value of r2) Å2
<r2> 49.799
(<r2>)1/2 7.057