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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: BLYP/6-31G**

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/6-31G**
 hartrees
Energy at 0K-490.443164
Energy at 298.15K 
HF Energy-490.443164
Nuclear repulsion energy116.598712
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/6-31G**
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 2219 2202 68.78 147.01 0.11 0.19
2 A1 967 960 147.31 18.52 0.59 0.74
3 A1 840 833 37.56 6.41 0.19 0.32
4 A1 308 305 14.50 0.88 0.74 0.85
5 A2 724 719 0.00 13.90 0.75 0.86
6 B1 2230 2213 195.13 40.98 0.75 0.86
7 B1 704 699 118.90 5.63 0.75 0.86
8 B2 1008 1000 274.72 2.14 0.75 0.86
9 B2 885 878 0.07 8.89 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4942.1 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 4904.0 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 BLYP/6-31G**
ABC
0.79691 0.24662 0.20244

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.453
F2 0.000 1.310 -0.493
F3 0.000 -1.310 -0.493
H4 1.244 0.000 1.270
H5 -1.244 0.000 1.270

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.61591.61591.48811.4881
F21.61592.62062.52412.5241
F31.61592.62062.52412.5241
H41.48812.52412.52412.4871
H51.48812.52412.52412.4871

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 108.364 F2 Si1 H4 108.749
F2 Si1 H5 108.749 F3 Si1 H4 108.749
F3 Si1 H5 108.749 H4 Si1 H5 113.370
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.891      
2 F -0.336      
3 F -0.336      
4 H -0.109      
5 H -0.109      


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 1.359 1.359
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.797 0.000 0.000
y 0.000 -25.624 0.000
z 0.000 0.000 -22.753
Traceless
 xyz
x 1.391 0.000 0.000
y 0.000 -2.848 0.000
z 0.000 0.000 1.457
Polar
3z2-r22.914
x2-y22.826
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.209 0.000 0.000
y 0.000 2.890 0.000
z 0.000 0.000 3.009


<r2> (average value of r2) Å2
<r2> 59.284
(<r2>)1/2 7.700