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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: SVWN/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 SVWN/6-311G*
 hartrees
Energy at 0K-488.796729
Energy at 298.15K 
HF Energy-488.796729
Nuclear repulsion energy117.822248
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 SVWN/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 2226 2205 46.18 190.79 0.12 0.21
2 A1 942 933 152.88 18.90 0.63 0.77
3 A1 853 845 39.49 6.69 0.37 0.54
4 A1 304 301 17.40 1.14 0.74 0.85
5 A2 699 692 0.00 23.71 0.75 0.86
6 B1 2243 2222 134.75 49.09 0.75 0.86
7 B1 690 684 126.04 8.59 0.75 0.86
8 B2 994 984 283.68 1.42 0.75 0.86
9 B2 871 863 3.47 13.53 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4910.4 cm-1
Scaled (by 0.9904) Zero Point Vibrational Energy (zpe) 4863.2 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 SVWN/6-311G*
ABC
0.80003 0.25401 0.20785

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.454
F2 0.000 1.290 -0.492
F3 0.000 -1.290 -0.492
H4 1.253 0.000 1.249
H5 -1.253 0.000 1.249

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.59891.59891.48481.4848
F21.59892.57942.50312.5031
F31.59892.57942.50312.5031
H41.48482.50312.50312.5068
H51.48482.50312.50312.5068

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.533 F2 Si1 H4 108.474
F2 Si1 H5 108.474 F3 Si1 H4 108.474
F3 Si1 H5 108.474 H4 Si1 H5 115.163
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.879      
2 F -0.362      
3 F -0.362      
4 H -0.077      
5 H -0.077      


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 1.683 1.683
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.948 0.000 0.000
y 0.000 -26.463 0.000
z 0.000 0.000 -23.073
Traceless
 xyz
x 1.820 0.000 0.000
y 0.000 -3.453 0.000
z 0.000 0.000 1.633
Polar
3z2-r23.265
x2-y23.515
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.517 0.000 0.000
y 0.000 2.819 0.000
z 0.000 0.000 3.073


<r2> (average value of r2) Å2
<r2> 58.523
(<r2>)1/2 7.650