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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: HSEh1PBE/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HSEh1PBE/6-311G*
 hartrees
Energy at 0K-490.267925
Energy at 298.15K 
HF Energy-490.267925
Nuclear repulsion energy117.727971
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 HSEh1PBE/6-311G*
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 2303 2210 56.42 171.83 0.11 0.21
2 A1 985 945 165.45 18.47 0.67 0.80
3 A1 859 824 63.58 4.68 0.26 0.42
4 A1 315 302 20.08 1.01 0.74 0.85
5 A2 735 706 0.00 20.98 0.75 0.86
6 B1 2314 2221 155.49 45.03 0.75 0.86
7 B1 717 688 149.86 7.01 0.75 0.86
8 B2 1010 969 342.69 3.53 0.75 0.86
9 B2 897 861 1.02 10.44 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5067.5 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 4862.8 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 HSEh1PBE/6-311G*
ABC
0.80198 0.25308 0.20705

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.454
F2 0.000 1.293 -0.492
F3 0.000 -1.293 -0.492
H4 1.241 0.000 1.249
H5 -1.241 0.000 1.249

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.60161.60161.47411.4741
F21.60162.58562.49852.4985
F31.60162.58562.49852.4985
H41.47412.49852.49852.4822
H51.47412.49852.49852.4822

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.641 F2 Si1 H4 108.574
F2 Si1 H5 108.574 F3 Si1 H4 108.574
F3 Si1 H5 108.574 H4 Si1 H5 114.690
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.042      
2 F -0.414      
3 F -0.414      
4 H -0.107      
5 H -0.107      


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 1.777 1.777
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.833 0.000 0.000
y 0.000 -26.624 0.000
z 0.000 0.000 -23.019
Traceless
 xyz
x 1.988 0.000 0.000
y 0.000 -3.698 0.000
z 0.000 0.000 1.710
Polar
3z2-r23.419
x2-y23.791
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.261 0.000 0.000
y 0.000 2.638 0.000
z 0.000 0.000 2.876


<r2> (average value of r2) Å2
<r2> 58.609
(<r2>)1/2 7.656