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

using model chemistry: B2PLYP=FULLultrafine/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULLultrafine/3-21G
 hartrees
Energy at 0K-486.325096
Energy at 298.15K 
HF Energy-486.225830
Nuclear repulsion energy98.236541
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 B2PLYP=FULLultrafine/3-21G
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 884 884 57.40 8.54 0.34 0.51
2 A1 337 337 19.71 1.16 0.63 0.77
3 B2 911 911 66.76 7.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1065.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1065.8 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 B2PLYP=FULLultrafine/3-21G
ABC
0.88507 0.28938 0.21808

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.612
F2 0.000 1.238 -0.476
F3 0.000 -1.238 -0.476

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.64781.6478
F21.64782.4764
F31.64782.4764

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 97.429
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.827      
2 F -0.413      
3 F -0.413      


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 1.303 1.303
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.096 0.000 0.000
y 0.000 -25.590 0.000
z 0.000 0.000 -23.825
Traceless
 xyz
x 5.611 0.000 0.000
y 0.000 -4.129 0.000
z 0.000 0.000 -1.482
Polar
3z2-r2-2.964
x2-y26.493
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.054 0.000 0.000
y 0.000 3.691 0.000
z 0.000 0.000 2.702


<r2> (average value of r2) Å2
<r2> 51.173
(<r2>)1/2 7.154