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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: HF/cc-pV(T+d)Z

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/cc-pV(T+d)Z
 hartrees
Energy at 0K-390.230706
Energy at 298.15K-390.234261
Nuclear repulsion energy63.840961
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/cc-pV(T+d)Z
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 2354 2143 34.53      
2 A1 1072 975 235.40      
3 A1 933 849 84.82      
4 E 2342 2132 183.81      
4 E 2342 2132 183.81      
5 E 1044 950 119.25      
5 E 1044 950 119.25      
6 E 783 712 74.65      
6 E 783 712 74.65      

Unscaled Zero Point Vibrational Energy (zpe) 6347.3 cm-1
Scaled (by 0.9103) Zero Point Vibrational Energy (zpe) 5778.0 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/cc-pV(T+d)Z
ABC
2.86670 0.48826 0.48826

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pV(T+d)Z

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.492
F2 0.000 0.000 -1.085
H3 0.000 1.395 0.956
H4 -1.208 -0.697 0.956
H5 1.208 -0.697 0.956

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.57701.46961.46961.4696
F21.57702.47162.47162.4716
H31.46962.47162.41552.4155
H41.46962.47162.41552.4155
H51.46962.47162.41552.4155

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.386 F2 Si1 H4 108.386
F2 Si1 H5 108.386 H3 Si1 H4 110.534
H3 Si1 H5 110.534 H4 Si1 H5 110.534
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.655      
2 F -0.372      
3 H -0.094      
4 H -0.094      
5 H -0.094      


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 1.286 1.286
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.834 0.000 0.000
y 0.000 -19.834 0.000
z 0.000 0.000 -21.040
Traceless
 xyz
x 0.603 0.000 0.000
y 0.000 0.603 0.000
z 0.000 0.000 -1.206
Polar
3z2-r2-2.412
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 3.704 0.000 0.000
y 0.000 3.704 0.000
z 0.000 0.000 3.164


<r2> (average value of r2) Å2
<r2> 35.198
(<r2>)1/2 5.933