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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: B1B95/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B1B95/cc-pVTZ
 hartrees
Energy at 0K-391.231286
Energy at 298.15K 
HF Energy-391.231286
Nuclear repulsion energy62.891358
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-pVTZ
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 2262 2165 30.25 267.07 0.04 0.07
2 A1 983 941 197.63 3.34 0.73 0.84
3 A1 877 840 55.68 4.68 0.40 0.57
4 E 2271 2173 139.49 57.44 0.75 0.86
4 E 2271 2173 139.58 57.43 0.75 0.86
5 E 955 914 84.08 10.73 0.75 0.86
5 E 955 914 84.11 10.72 0.75 0.86
6 E 720 689 55.33 8.99 0.75 0.86
6 E 720 689 55.32 8.96 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6006.9 cm-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 5749.2 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-pVTZ
ABC
2.82916 0.47195 0.47195

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.503
F2 0.000 0.000 -1.104
H3 0.000 1.404 0.965
H4 -1.216 -0.702 0.965
H5 1.216 -0.702 0.965

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.60721.47801.47801.4780
F21.60722.50062.50062.5006
H31.47802.50062.43152.4315
H41.47802.50062.43152.4315
H51.47802.50062.43152.4315

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.223 F2 Si1 H4 108.223
F2 Si1 H5 108.223 H3 Si1 H4 110.690
H3 Si1 H5 110.690 H4 Si1 H5 110.690
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.387      
2 F -0.288      
3 H -0.033      
4 H -0.033      
5 H -0.033      


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 1.285 1.285
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.694 0.000 0.000
y 0.000 -19.694 0.000
z 0.000 0.000 -20.741
Traceless
 xyz
x 0.523 0.000 0.000
y 0.000 0.523 0.000
z 0.000 0.000 -1.046
Polar
3z2-r2-2.093
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 4.044 0.000 0.000
y 0.000 4.045 0.000
z 0.000 0.000 3.519


<r2> (average value of r2) Å2
<r2> 35.740
(<r2>)1/2 5.978