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All results from a given calculation for SiH2F2 (difluorosilane)

using model chemistry: HF/aug-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 HF/aug-cc-pVDZ
 hartrees
Energy at 0K-489.118179
Energy at 298.15K 
HF Energy-489.118179
Nuclear repulsion energy117.503427
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 HF/aug-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 2392 2178 54.18 206.21 0.06 0.11
2 A1 1038 946 133.91 4.15 0.75 0.86
3 A1 886 807 99.85 4.29 0.11 0.19
4 A1 319 291 22.29 0.29 0.72 0.84
5 A2 775 706 0.00 5.39 0.75 0.86
6 B1 2398 2183 136.64 27.53 0.75 0.86
7 B1 751 684 156.86 1.83 0.75 0.86
8 B2 1007 917 310.87 0.18 0.75 0.86
9 B2 934 850 27.90 3.16 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5249.6 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 4780.3 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 HF/aug-cc-pVDZ
ABC
0.78287 0.25490 0.20692

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.463
F2 0.000 1.288 -0.499
F3 0.000 -1.288 -0.499
H4 1.240 0.000 1.251
H5 -1.240 0.000 1.251

Atom - Atom Distances (Å)
  Si1 F2 F3 H4 H5
Si11.60751.60751.46951.4695
F21.60752.57602.50212.5021
F31.60752.57602.50212.5021
H41.46952.50212.50212.4800
H51.46952.50212.50212.4800

picture of difluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 106.495 F2 Si1 H4 108.729
F2 Si1 H5 108.729 F3 Si1 H4 108.729
F3 Si1 H5 108.729 H4 Si1 H5 115.092
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.622      
2 F -0.768      
3 F -0.768      
4 H -0.043      
5 H -0.043      


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 2.021 2.021
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.893 0.000 0.000
y 0.000 -27.004 0.000
z 0.000 0.000 -23.203
Traceless
 xyz
x 2.210 0.000 0.000
y 0.000 -3.955 0.000
z 0.000 0.000 1.745
Polar
3z2-r23.491
x2-y24.110
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.622 0.000 0.000
y 0.000 3.333 0.000
z 0.000 0.000 3.378


<r2> (average value of r2) Å2
<r2> 58.770
(<r2>)1/2 7.666