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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: B1B95/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-490.466009
Energy at 298.15K 
HF Energy-490.466009
Nuclear repulsion energy115.770743
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/cc-pVDZ
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 2283 2195 48.53 180.22 0.11 0.20
2 A1 953 916 138.29 12.26 0.65 0.78
3 A1 853 820 44.54 5.09 0.24 0.38
4 A1 298 286 19.54 0.82 0.74 0.85
5 A2 716 689 0.00 16.31 0.75 0.86
6 B1 2303 2214 136.11 39.26 0.75 0.86
7 B1 693 666 128.68 6.50 0.75 0.86
8 B2 990 952 270.04 0.70 0.75 0.86
9 B2 881 847 1.95 8.52 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4985.3 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 4791.8 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/cc-pVDZ
ABC
0.77655 0.24447 0.19991

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.465
F2 0.000 1.316 -0.501
F3 0.000 -1.316 -0.501
H4 1.254 0.000 1.251
H5 -1.254 0.000 1.251

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.63201.63201.47981.4798
F21.63202.63162.52392.5239
F31.63202.63162.52392.5239
H41.47982.52392.52392.5082
H51.47982.52392.52392.5082

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.465 F2 Si1 H4 108.304
F2 Si1 H5 108.304 F3 Si1 H4 108.304
F3 Si1 H5 108.304 H4 Si1 H5 115.868
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.808      
2 F -0.321      
3 F -0.321      
4 H -0.084      
5 H -0.084      


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 1.807 1.807
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.573 0.000 0.000
y 0.000 -26.324 0.000
z 0.000 0.000 -22.696
Traceless
 xyz
x 1.938 0.000 0.000
y 0.000 -3.690 0.000
z 0.000 0.000 1.752
Polar
3z2-r23.504
x2-y23.752
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.365 0.000 0.000
y 0.000 2.880 0.000
z 0.000 0.000 3.018


<r2> (average value of r2) Å2
<r2> 59.878
(<r2>)1/2 7.738