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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: B3PW91/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B3PW91/6-311G*
 hartrees
Energy at 0K-391.144123
Energy at 298.15K 
HF Energy-391.144123
Nuclear repulsion energy62.496051
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 B3PW91/6-311G*
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 2253 2169 32.69      
2 A1 1020 982 261.14      
3 A1 859 827 49.53      
4 E 2258 2174 152.73      
5 E 2258 2174 152.76      
6 E 953 917 104.83      
7 E 953 917 104.83      
8 E 729 702 63.25      
9 E 729 702 63.25      

Unscaled Zero Point Vibrational Energy (zpe) 6006.3 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 5782.3 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 B3PW91/6-311G*
ABC
2.82615 0.46491 0.46491

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.505
F2 0.000 0.000 -1.113
H3 0.000 1.405 0.981
H4 -1.216 -0.702 0.981
H5 1.216 -0.702 0.981

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.61871.48291.48291.4829
F21.61872.52182.52182.5218
H31.48292.52182.43282.4328
H41.48292.52182.43282.4328
H51.48292.52182.43282.4328

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.708 F2 Si1 H4 108.708
F2 Si1 H5 108.708 H3 Si1 H4 110.223
H3 Si1 H5 110.223 H4 Si1 H5 110.223
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.699      
2 F -0.431      
3 H -0.089      
4 H -0.089      
5 H -0.089      


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 1.544 1.544
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.672 0.000 0.000
y 0.000 -19.672 0.000
z 0.000 0.000 -20.956
Traceless
 xyz
x 0.642 0.000 0.000
y 0.000 0.642 0.000
z 0.000 0.000 -1.284
Polar
3z2-r2-2.569
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 3.508 0.000 0.000
y 0.000 3.508 0.000
z 0.000 0.000 2.837


<r2> (average value of r2) Å2
<r2> 36.092
(<r2>)1/2 6.008