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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: B1B95/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-31+G**
 hartrees
Energy at 0K-490.469787
Energy at 298.15K 
HF Energy-490.469787
Nuclear repulsion energy117.404582
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 B1B95/6-31+G**
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 2328 2227 65.06 186.36 0.10 0.18
2 A1 984 941 144.59 12.01 0.72 0.84
3 A1 856 819 76.69 6.72 0.14 0.25
4 A1 305 291 19.72 0.85 0.75 0.86
5 A2 725 693 0.00 16.50 0.75 0.86
6 B1 2344 2242 164.57 38.85 0.75 0.86
7 B1 706 676 129.57 5.02 0.75 0.86
8 B2 977 935 353.23 1.11 0.75 0.86
9 B2 894 855 0.05 11.23 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5059.1 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 4839.6 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 B1B95/6-31+G**
ABC
0.80032 0.25118 0.20570

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.456
F2 0.000 1.298 -0.492
F3 0.000 -1.298 -0.492
H4 1.243 0.000 1.242
H5 -1.243 0.000 1.242

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.60721.60721.47061.4706
F21.60722.59572.49732.4973
F31.60722.59572.49732.4973
H41.47062.49732.49732.4854
H51.47062.49732.49732.4854

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.711 F2 Si1 H4 108.385
F2 Si1 H5 108.385 F3 Si1 H4 108.385
F3 Si1 H5 108.385 H4 Si1 H5 115.348
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.907      
2 F -0.355      
3 F -0.355      
4 H -0.099      
5 H -0.099      


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 1.859 1.859
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.897 0.000 0.000
y 0.000 -26.737 0.000
z 0.000 0.000 -23.058
Traceless
 xyz
x 2.001 0.000 0.000
y 0.000 -3.759 0.000
z 0.000 0.000 1.758
Polar
3z2-r23.517
x2-y23.840
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.549 0.000 0.000
y 0.000 3.126 0.000
z 0.000 0.000 3.249


<r2> (average value of r2) Å2
<r2> 58.895
(<r2>)1/2 7.674