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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: HF/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at HF/aug-cc-pVQZ
 hartrees
Energy at 0K-390.242966
Energy at 298.15K 
HF Energy-390.242966
Nuclear repulsion energy63.793551
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-pVQZ
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 2359 2143 35.78 300.98 0.02 0.05
2 A1 1071 973 226.81 1.05 0.72 0.84
3 A1 934 848 87.10 3.01 0.33 0.50
4 E 2347 2133 174.87 42.69 0.75 0.86
4 E 2347 2133 174.87 42.69 0.75 0.86
5 E 1043 948 113.12 4.12 0.75 0.86
5 E 1043 948 113.12 4.12 0.75 0.86
6 E 783 712 71.71 4.12 0.75 0.86
6 E 783 712 71.71 4.12 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6355.7 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 5774.1 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 HF/aug-cc-pVQZ
ABC
2.86161 0.48755 0.48755

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.493
F2 0.000 0.000 -1.085
H3 0.000 1.396 0.955
H4 -1.209 -0.698 0.955
H5 1.209 -0.698 0.955

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.57851.47021.47021.4702
F21.57852.47192.47192.4719
H31.47022.47192.41772.4177
H41.47022.47192.41772.4177
H51.47022.47192.41772.4177

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.297 F2 Si1 H4 108.297
F2 Si1 H5 108.297 H3 Si1 H4 110.619
H3 Si1 H5 110.619 H4 Si1 H5 110.619
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.147      
2 F -0.634      
3 H -0.171      
4 H -0.171      
5 H -0.171      


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 1.337 1.337
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.785 0.000 0.000
y 0.000 -19.785 0.000
z 0.000 0.000 -21.161
Traceless
 xyz
x 0.688 0.000 0.000
y 0.000 0.688 0.000
z 0.000 0.000 -1.376
Polar
3z2-r2-2.752
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.974 0.000 0.000
y 0.000 3.974 0.000
z 0.000 0.000 3.549


<r2> (average value of r2) Å2
<r2> 35.231
(<r2>)1/2 5.936