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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: HF/daug-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/daug-cc-pVTZ
 hartrees
Energy at 0K-489.205480
Energy at 298.15K 
HF Energy-489.205480
Nuclear repulsion energy119.909372
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/daug-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 2172 63.85 199.18 0.05 0.10
2 A1 1059 958 144.73 3.32 0.74 0.85
3 A1 924 835 92.49 3.72 0.10 0.19
4 A1 341 308 22.64 0.21 0.72 0.84
5 A2 792 716 0.00 4.94 0.75 0.86
6 B1 2400 2171 166.94 25.66 0.75 0.86
7 B1 768 694 168.04 1.58 0.75 0.86
8 B2 1040 941 344.58 0.04 0.75 0.86
9 B2 968 875 4.02 2.77 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5345.1 cm-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 4835.2 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/daug-cc-pVTZ
ABC
0.82249 0.26423 0.21550

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/daug-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 1.265 -0.485
F3 0.000 -1.265 -0.485
H4 1.227 0.000 1.244
H5 -1.227 0.000 1.244

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.57061.57061.46351.4635
F21.57062.52922.46892.4689
F31.57062.52922.46892.4689
H41.46352.46892.46892.4535
H51.46352.46892.46892.4535

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.254 F2 Si1 H4 108.869
F2 Si1 H5 108.869 F3 Si1 H4 108.869
F3 Si1 H5 108.869 H4 Si1 H5 113.905
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 2.023      
2 F -0.908      
3 F -0.908      
4 H -0.104      
5 H -0.104      


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 1.649 1.649
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.829 0.000 0.000
y 0.000 -26.421 0.000
z 0.000 0.000 -23.191
Traceless
 xyz
x 1.977 0.000 0.000
y 0.000 -3.411 0.000
z 0.000 0.000 1.433
Polar
3z2-r22.867
x2-y23.592
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.619 0.000 0.000
y 0.000 3.291 0.000
z 0.000 0.000 3.353


<r2> (average value of r2) Å2
<r2> 56.999
(<r2>)1/2 7.550