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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: BLYP/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-490.468994
Energy at 298.15K 
HF Energy-490.468994
Nuclear repulsion energy115.607281
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/6-31+G**
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 2235 2223 64.38 195.45 0.10 0.18
2 A1 959 954 126.85 12.19 0.72 0.84
3 A1 800 796 76.07 8.62 0.11 0.20
4 A1 292 290 17.13 1.13 0.75 0.86
5 A2 701 697 0.00 17.10 0.75 0.86
6 B1 2255 2243 164.47 43.69 0.75 0.86
7 B1 682 679 112.51 5.65 0.75 0.86
8 B2 933 928 314.19 2.49 0.75 0.86
9 B2 848 844 16.09 10.52 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4852.0 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 4826.3 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/6-31+G**
ABC
0.78324 0.24233 0.19889

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.461
F2 0.000 1.322 -0.498
F3 0.000 -1.322 -0.498
H4 1.253 0.000 1.254
H5 -1.253 0.000 1.254

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.63311.63311.48291.4829
F21.63312.64392.52722.5272
F31.63312.64392.52722.5272
H41.48292.52722.52722.5065
H51.48292.52722.52722.5065

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 108.082 F2 Si1 H4 108.295
F2 Si1 H5 108.295 F3 Si1 H4 108.295
F3 Si1 H5 108.295 H4 Si1 H5 115.367
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.840      
2 F -0.336      
3 F -0.336      
4 H -0.084      
5 H -0.084      


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 1.878 1.878
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.338 0.000 0.000
y 0.000 -27.299 0.000
z 0.000 0.000 -23.466
Traceless
 xyz
x 2.044 0.000 0.000
y 0.000 -3.896 0.000
z 0.000 0.000 1.852
Polar
3z2-r23.705
x2-y23.960
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.780 0.000 0.000
y 0.000 3.469 0.000
z 0.000 0.000 3.538


<r2> (average value of r2) Å2
<r2> 60.607
(<r2>)1/2 7.785