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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: HF/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-489.199619
Energy at 298.15K 
HF Energy-489.199619
Nuclear repulsion energy119.840104
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/cc-pVTZ
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 2401 2185 65.29 177.07 0.08 0.15
2 A1 1060 965 151.84 5.80 0.73 0.85
3 A1 926 843 90.61 2.76 0.18 0.30
4 A1 343 312 22.83 0.32 0.74 0.85
5 A2 789 718 0.00 8.00 0.75 0.86
6 B1 2400 2184 177.07 29.50 0.75 0.86
7 B1 766 697 177.01 2.73 0.75 0.86
8 B2 1043 950 354.64 0.39 0.75 0.86
9 B2 968 881 1.03 4.05 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5347.8 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 4867.0 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/cc-pVTZ
ABC
0.82310 0.26365 0.21516

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.446
F2 0.000 1.266 -0.485
F3 0.000 -1.266 -0.485
H4 1.227 0.000 1.243
H5 -1.227 0.000 1.243

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.57151.57151.46351.4635
F21.57152.53212.46902.4690
F31.57152.53212.46902.4690
H41.46352.46902.46902.4546
H51.46352.46902.46902.4546

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.340 F2 Si1 H4 108.827
F2 Si1 H5 108.827 F3 Si1 H4 108.827
F3 Si1 H5 108.827 H4 Si1 H5 113.987
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.820      
2 F -0.345      
3 F -0.345      
4 H -0.065      
5 H -0.065      


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 1.598 1.598
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.861 0.000 0.000
y 0.000 -26.222 0.000
z 0.000 0.000 -23.108
Traceless
 xyz
x 1.804 0.000 0.000
y 0.000 -3.238 0.000
z 0.000 0.000 1.434
Polar
3z2-r22.867
x2-y23.361
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.334 0.000 0.000
y 0.000 2.892 0.000
z 0.000 0.000 2.994


<r2> (average value of r2) Å2
<r2> 57.004
(<r2>)1/2 7.550