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

using model chemistry: B2PLYP/STO-3G

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/STO-3G
 hartrees
Energy at 0K-482.577547
Energy at 298.15K 
HF Energy-482.545122
Nuclear repulsion energy99.730490
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/STO-3G
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 936 936 22.58 8.02 0.11 0.20
2 A1 398 398 9.51 1.18 0.74 0.85
3 B2 914 914 58.71 3.84 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1123.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1123.7 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 B2PLYP/STO-3G
ABC
0.82775 0.31601 0.22870

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.632
F2 0.000 1.185 -0.492
F3 0.000 -1.185 -0.492

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.63341.6334
F21.63342.3698
F31.63342.3698

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 93.009
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.502      
2 F -0.251      
3 F -0.251      


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 0.600 0.600
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.151 0.000 0.000
y 0.000 -20.384 0.000
z 0.000 0.000 -20.104
Traceless
 xyz
x 4.093 0.000 0.000
y 0.000 -2.257 0.000
z 0.000 0.000 -1.837
Polar
3z2-r2-3.673
x2-y24.233
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.347 0.000 0.000
y 0.000 2.145 0.000
z 0.000 0.000 1.445


<r2> (average value of r2) Å2
<r2> 47.017
(<r2>)1/2 6.857