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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: B3LYP/CEP-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 B3LYP/CEP-31G*
 hartrees
Energy at 0K-53.572661
Energy at 298.15K 
HF Energy-53.572661
Nuclear repulsion energy37.236275
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 B3LYP/CEP-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 2268 2190 52.29 151.59 0.12 0.22
2 A1 968 935 136.21 13.52 0.66 0.79
3 A1 834 806 69.98 4.28 0.32 0.49
4 A1 304 293 18.74 0.88 0.73 0.85
5 A2 725 700 0.00 9.71 0.75 0.86
6 B1 2287 2208 164.69 44.65 0.75 0.86
7 B1 703 679 127.47 3.82 0.75 0.86
8 B2 965 931 289.87 0.97 0.75 0.86
9 B2 877 847 4.83 8.15 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4964.7 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 4794.4 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 B3LYP/CEP-31G*
ABC
0.79288 0.24830 0.20356

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.456
F2 0.000 1.305 -0.494
F3 0.000 -1.305 -0.494
H4 1.254 0.000 1.254
H5 -1.254 0.000 1.254

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.61451.61451.48631.4863
F21.61452.61032.51652.5165
F31.61452.61032.51652.5165
H41.48632.51652.51652.5075
H51.48632.51652.51652.5075

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.880 F2 Si1 H4 108.429
F2 Si1 H5 108.429 F3 Si1 H4 108.429
F3 Si1 H5 108.429 H4 Si1 H5 115.034
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.520      
2 F -0.290      
3 F -0.290      
4 H 0.030      
5 H 0.030      


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 1.868 1.868
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.319 0.000 0.000
y 0.000 -25.463 0.000
z 0.000 0.000 -21.526
Traceless
 xyz
x 2.175 0.000 0.000
y 0.000 -4.040 0.000
z 0.000 0.000 1.865
Polar
3z2-r23.730
x2-y24.144
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.894 0.000 0.000
y 0.000 2.839 0.000
z 0.000 0.000 2.890


<r2> (average value of r2) Å2
<r2> 48.611
(<r2>)1/2 6.972