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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: B3LYP/6-311G**

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/6-311G**
 hartrees
Energy at 0K-490.579844
Energy at 298.15K 
HF Energy-490.579844
Nuclear repulsion energy117.394059
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/6-311G**
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 2297 2221 56.24 180.75 0.11 0.19
2 A1 983 950 153.64 17.39 0.67 0.80
3 A1 850 822 68.85 4.48 0.22 0.36
4 A1 314 303 19.97 1.03 0.74 0.85
5 A2 737 712 0.00 20.00 0.75 0.86
6 B1 2309 2232 158.86 44.29 0.75 0.86
7 B1 718 694 150.47 6.78 0.75 0.86
8 B2 1002 969 329.91 3.87 0.75 0.86
9 B2 894 865 5.76 8.95 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5052.0 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 4884.3 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 B3LYP/6-311G**
ABC
0.79813 0.25153 0.20571

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.456
F2 0.000 1.297 -0.493
F3 0.000 -1.297 -0.493
H4 1.239 0.000 1.250
H5 -1.239 0.000 1.250

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.60711.60711.47211.4721
F21.60712.59412.50152.5015
F31.60712.59412.50152.5015
H41.47212.50152.50152.4789
H51.47212.50152.50152.4789

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.623 F2 Si1 H4 108.576
F2 Si1 H5 108.576 F3 Si1 H4 108.576
F3 Si1 H5 108.576 H4 Si1 H5 114.695
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.171      
2 F -0.414      
3 F -0.414      
4 H -0.171      
5 H -0.171      


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 1.790 1.790
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.961 0.000 0.000
y 0.000 -26.740 0.000
z 0.000 0.000 -23.121
Traceless
 xyz
x 1.969 0.000 0.000
y 0.000 -3.698 0.000
z 0.000 0.000 1.730
Polar
3z2-r23.459
x2-y23.778
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.322 0.000 0.000
y 0.000 2.741 0.000
z 0.000 0.000 2.951


<r2> (average value of r2) Å2
<r2> 58.927
(<r2>)1/2 7.676