return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: LSDA/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 LSDA/aug-cc-pCVTZ
 hartrees
Energy at 0K-487.620471
Energy at 298.15K 
HF Energy-487.620471
Nuclear repulsion energy100.675248
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 LSDA/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 834 834 117.52 4.58 0.58 0.73
2 A1 321 321 15.19 0.88 0.15 0.27
3 B2 851 851 158.88 6.47 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1003.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1003.2 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 LSDA/aug-cc-pCVTZ
ABC
0.99334 0.29330 0.22644

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.577
F2 0.000 1.230 -0.449
F3 0.000 -1.230 -0.449

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.60181.6018
F21.60182.4598
F31.60182.4598

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 100.315
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.762      
2 F -0.381      
3 F -0.381      


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 1.130 1.130
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.257 0.000 0.000
y 0.000 -24.779 0.000
z 0.000 0.000 -23.421
Traceless
 xyz
x 3.843 0.000 0.000
y 0.000 -2.941 0.000
z 0.000 0.000 -0.903
Polar
3z2-r2-1.806
x2-y24.523
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.398 0.000 0.000
y 0.000 4.615 0.000
z 0.000 0.000 4.279


<r2> (average value of r2) Å2
<r2> 49.774
(<r2>)1/2 7.055