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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: LSDA/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at LSDA/aug-cc-pVDZ
 hartrees
Energy at 0K-389.871952
Energy at 298.15K-389.875293
Nuclear repulsion energy61.490232
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 LSDA/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 2167 2142 24.74      
2 A1 907 896 148.23      
3 A1 823 814 52.79      
4 E 2191 2166 89.80      
4 E 2191 2166 89.81      
5 E 892 882 55.37      
5 E 892 882 55.38      
6 E 671 664 40.39      
6 E 671 664 40.40      

Unscaled Zero Point Vibrational Energy (zpe) 5701.2 cm-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 5636.8 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 LSDA/aug-cc-pVDZ
ABC
2.71980 0.45035 0.45035

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.519
F2 0.000 0.000 -1.131
H3 0.000 1.432 0.972
H4 -1.240 -0.716 0.972
H5 1.240 -0.716 0.972

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.64911.50181.50181.5018
F21.64912.54342.54342.5434
H31.50182.54342.47992.4799
H41.50182.54342.47992.4799
H51.50182.54342.47992.4799

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 107.559 F2 Si1 H4 107.559
F2 Si1 H5 107.559 H3 Si1 H4 111.314
H3 Si1 H5 111.314 H4 Si1 H5 111.314
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si -0.280      
2 F -0.503      
3 H 0.261      
4 H 0.261      
5 H 0.261      


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 1.584 1.584
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.932 0.000 0.000
y 0.000 -19.932 0.000
z 0.000 0.000 -21.269
Traceless
 xyz
x 0.668 0.000 0.000
y 0.000 0.668 0.000
z 0.000 0.000 -1.337
Polar
3z2-r2-2.674
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 4.766 0.000 0.000
y 0.000 4.766 0.000
z 0.000 0.000 4.420


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000