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: B3PW91/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/Def2TZVPP
 hartrees
Energy at 0K-489.263257
Energy at 298.15K 
HF Energy-489.263257
Nuclear repulsion energy100.389077
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 B3PW91/Def2TZVPP
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 845 845 130.70 3.93 0.60 0.75
2 A1 336 336 16.81 0.60 0.29 0.45
3 B2 860 860 172.78 5.19 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1020.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1020.4 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 B3PW91/Def2TZVPP
ABC
0.99895 0.28995 0.22472

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.576
F2 0.000 1.237 -0.448
F3 0.000 -1.237 -0.448

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.60541.6054
F21.60542.4740
F31.60542.4740

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 100.796
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.549      
2 F -0.274      
3 F -0.274      


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 1.105 1.105
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.719 0.000 0.000
y 0.000 -24.643 0.000
z 0.000 0.000 -23.252
Traceless
 xyz
x 4.228 0.000 0.000
y 0.000 -3.158 0.000
z 0.000 0.000 -1.070
Polar
3z2-r2-2.141
x2-y24.924
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.963 0.000 0.000
y 0.000 4.093 0.000
z 0.000 0.000 3.644


<r2> (average value of r2) Å2
<r2> 49.866
(<r2>)1/2 7.062