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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: TPSSh/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at TPSSh/6-31G**
 hartrees
Energy at 0K-490.481774
Energy at 298.15K 
HF Energy-490.481774
Nuclear repulsion energy117.567594
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 TPSSh/6-31G**
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 2326 2230 77.34 144.85 0.11 0.19
2 A1 1002 961 164.34 17.88 0.61 0.76
3 A1 871 835 42.58 5.66 0.20 0.33
4 A1 313 300 16.45 0.80 0.74 0.85
5 A2 747 716 0.00 13.91 0.75 0.86
6 B1 2333 2237 208.12 40.81 0.75 0.86
7 B1 721 692 134.09 5.16 0.75 0.86
8 B2 1035 993 313.18 1.96 0.75 0.86
9 B2 915 877 0.20 8.50 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5131.8 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 4919.8 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 TPSSh/6-31G**
ABC
0.80750 0.25118 0.20593

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.450
F2 0.000 1.298 -0.490
F3 0.000 -1.298 -0.490
H4 1.233 0.000 1.259
H5 -1.233 0.000 1.259

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.60311.60311.47451.4745
F21.60312.59672.50292.5029
F31.60312.59672.50292.5029
H41.47452.50292.50292.4663
H51.47452.50292.50292.4663

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 108.173 F2 Si1 H4 108.759
F2 Si1 H5 108.759 F3 Si1 H4 108.759
F3 Si1 H5 108.759 H4 Si1 H5 113.504
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.008      
2 F -0.367      
3 F -0.367      
4 H -0.137      
5 H -0.137      


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 1.405 1.405
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.085 0.000 0.000
y 0.000 2.733 0.000
z 0.000 0.000 2.871


<r2> (average value of r2) Å2
<r2> 58.450
(<r2>)1/2 7.645