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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: TPSSh/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at TPSSh/6-31G**
 hartrees
Energy at 0K-391.179122
Energy at 298.15K 
HF Energy-391.179122
Nuclear repulsion energy62.610744
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 TPSSh/6-31G**
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 2289 2195 44.08 188.92 0.04 0.07
2 A1 1045 1002 257.07 13.89 0.62 0.76
3 A1 887 850 30.74 6.48 0.41 0.58
4 E 2293 2198 198.79 58.16 0.75 0.86
4 E 2293 2198 198.84 58.15 0.75 0.86
5 E 967 927 102.55 22.29 0.75 0.86
5 E 967 927 102.58 22.30 0.75 0.86
6 E 741 710 59.92 10.60 0.75 0.86
6 E 741 710 59.92 10.60 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6111.3 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 5858.9 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 TPSSh/6-31G**
ABC
2.84977 0.46625 0.46625

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G**

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 -1.112
H3 0.000 1.399 0.989
H4 -1.211 -0.699 0.989
H5 1.211 -0.699 0.989

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.61501.48081.48081.4808
F21.61502.52402.52402.5240
H31.48082.52402.42272.4227
H41.48082.52402.42272.4227
H51.48082.52402.42272.4227

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 109.158 F2 Si1 H4 109.158
F2 Si1 H5 109.158 H3 Si1 H4 109.782
H3 Si1 H5 109.782 H4 Si1 H5 109.782
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.759      
2 F -0.383      
3 H -0.125      
4 H -0.125      
5 H -0.125      


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 1.220 1.220
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.201 0.000 0.000
y 0.000 3.201 0.000
z 0.000 0.000 2.821


<r2> (average value of r2) Å2
<r2> 35.819
(<r2>)1/2 5.985