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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: HF/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/LANL2DZ
 hartrees
Energy at 0K-203.879728
Energy at 298.15K 
HF Energy-203.879728
Nuclear repulsion energy49.904816
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 HF/LANL2DZ
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 2423 2181 57.00 178.40 0.11 0.19
2 A1 1048 943 177.42 25.40 0.70 0.83
3 A1 822 740 82.46 5.21 0.15 0.26
4 A1 299 269 36.38 1.31 0.74 0.85
5 A2 764 688 0.00 22.92 0.75 0.86
6 B1 2443 2199 108.49 43.45 0.75 0.86
7 B1 738 664 189.29 6.92 0.75 0.86
8 B2 1005 905 337.53 9.41 0.75 0.86
9 B2 883 795 51.78 6.70 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5213.0 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 4691.2 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 HF/LANL2DZ
ABC
0.74968 0.24238 0.19631

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.481
F2 0.000 1.323 -0.513
F3 0.000 -1.323 -0.513
H4 1.237 0.000 1.248
H5 -1.237 0.000 1.248

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.65401.65401.45561.4556
F21.65402.64522.52562.5256
F31.65402.64522.52562.5256
H41.45562.52562.52562.4737
H51.45562.52562.52562.4737

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 106.192 F2 Si1 H4 108.456
F2 Si1 H5 108.456 F3 Si1 H4 108.456
F3 Si1 H5 108.456 H4 Si1 H5 116.365
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.564      
2 F -0.624      
3 F -0.624      
4 H -0.157      
5 H -0.157      


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 3.364 3.364
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.692 0.000 0.000
y 0.000 -29.059 0.000
z 0.000 0.000 -22.503
Traceless
 xyz
x 4.089 0.000 0.000
y 0.000 -6.962 0.000
z 0.000 0.000 2.873
Polar
3z2-r25.745
x2-y27.367
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.543 0.000 0.000
y 0.000 2.229 0.000
z 0.000 0.000 2.287


<r2> (average value of r2) Å2
<r2> 58.566
(<r2>)1/2 7.653