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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: BLYP/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/6-311+G(3df,2p)
 hartrees
Energy at 0K-490.575491
Energy at 298.15K 
HF Energy-490.575491
Nuclear repulsion energy116.859836
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 BLYP/6-311+G(3df,2p)
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 2229 2217 52.30 207.68 0.08 0.14
2 A1 958 952 108.05 7.06 0.74 0.85
3 A1 805 800 70.55 7.82 0.09 0.17
4 A1 302 300 15.08 0.73 0.73 0.84
5 A2 706 702 0.00 8.51 0.75 0.86
6 B1 2245 2233 137.69 38.09 0.75 0.86
7 B1 684 680 108.58 3.65 0.75 0.86
8 B2 929 924 260.88 0.16 0.75 0.86
9 B2 852 848 14.71 5.25 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4854.8 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 4828.1 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 BLYP/6-311+G(3df,2p)
ABC
0.80202 0.24736 0.20333

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.454
F2 0.000 1.308 -0.491
F3 0.000 -1.308 -0.491
H4 1.246 0.000 1.246
H5 -1.246 0.000 1.246

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.61381.61381.47681.4768
F21.61382.61632.50672.5067
F31.61382.61632.50672.5067
H41.47682.50672.50672.4920
H51.47682.50672.50672.4920

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 108.303 F2 Si1 H4 108.321
F2 Si1 H5 108.321 F3 Si1 H4 108.321
F3 Si1 H5 108.321 H4 Si1 H5 115.073
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.923      
2 F -0.398      
3 F -0.398      
4 H -0.064      
5 H -0.064      


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 1.558 1.558
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.333 0.000 0.000
y 0.000 -26.747 0.000
z 0.000 0.000 -23.502
Traceless
 xyz
x 1.792 0.000 0.000
y 0.000 -3.330 0.000
z 0.000 0.000 1.538
Polar
3z2-r23.076
x2-y23.415
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.147 0.000 0.000
y 0.000 3.915 0.000
z 0.000 0.000 3.918


<r2> (average value of r2) Å2
<r2> 59.562
(<r2>)1/2 7.718