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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: BLYP/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/3-21G
 hartrees
Energy at 0K-487.803828
Energy at 298.15K 
HF Energy-487.803828
Nuclear repulsion energy114.210721
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 BLYP/3-21G
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 2208 2196 87.11 153.52 0.10 0.18
2 A1 916 911 149.91 26.16 0.56 0.72
3 A1 825 821 5.86 9.49 0.33 0.49
4 A1 314 312 15.76 1.46 0.75 0.85
5 A2 740 736 0.00 20.62 0.75 0.86
6 B1 2217 2204 215.24 50.21 0.75 0.86
7 B1 705 702 121.50 8.49 0.75 0.86
8 B2 1029 1024 223.10 6.41 0.75 0.86
9 B2 886 881 0.00 9.12 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4919.6 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 4892.5 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 BLYP/3-21G
ABC
0.72148 0.24435 0.19568

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.484
F2 0.000 1.317 -0.523
F3 0.000 -1.317 -0.523
H4 1.241 0.000 1.320
H5 -1.241 0.000 1.320

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.65781.65781.49581.4958
F21.65782.63362.58242.5824
F31.65782.63362.58242.5824
H41.49582.58242.58242.4813
H51.49582.58242.58242.4813

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 105.181 F2 Si1 H4 109.837
F2 Si1 H5 109.837 F3 Si1 H4 109.837
F3 Si1 H5 109.837 H4 Si1 H5 112.084
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.999      
2 F -0.334      
3 F -0.334      
4 H -0.165      
5 H -0.165      


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 1.684 1.684
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.388 0.000 0.000
y 0.000 -26.552 0.000
z 0.000 0.000 -23.619
Traceless
 xyz
x 1.698 0.000 0.000
y 0.000 -3.049 0.000
z 0.000 0.000 1.351
Polar
3z2-r22.703
x2-y23.164
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.906 0.000 0.000
y 0.000 2.636 0.000
z 0.000 0.000 2.785


<r2> (average value of r2) Å2
<r2> 61.293
(<r2>)1/2 7.829