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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: M06-2X/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at M06-2X/STO-3G
 hartrees
Energy at 0K-386.333409
Energy at 298.15K 
HF Energy-386.333409
Nuclear repulsion energy62.398430
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 M06-2X/STO-3G
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 2670 2670 12.38 77.09 0.04 0.08
2 A1 1140 1140 224.22 9.27 0.69 0.81
3 A1 920 920 1.64 3.67 0.42 0.59
4 E 2717 2717 26.43 43.16 0.75 0.86
4 E 2717 2717 26.20 43.26 0.75 0.86
5 E 1126 1126 74.81 22.87 0.75 0.86
5 E 1126 1126 74.74 22.83 0.75 0.86
6 E 779 779 76.92 6.53 0.75 0.86
6 E 779 779 76.90 6.48 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6988.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6988.0 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 M06-2X/STO-3G
ABC
3.05098 0.45482 0.45482

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.513
F2 0.000 0.000 -1.130
H3 0.000 1.352 0.998
H4 -1.171 -0.676 0.998
H5 1.171 -0.676 0.998

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.64301.43651.43651.4365
F21.64302.52172.52172.5217
H31.43652.52172.34152.3415
H41.43652.52172.34152.3415
H51.43652.52172.34152.3415

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 109.766 F2 Si1 H4 109.766
F2 Si1 H5 109.766 H3 Si1 H4 109.175
H3 Si1 H5 109.175 H4 Si1 H5 109.175
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.671      
2 F -0.245      
3 H -0.142      
4 H -0.142      
5 H -0.142      


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 0.645 0.645
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.533 0.000 0.000
y 0.000 -17.533 0.000
z 0.000 0.000 -18.727
Traceless
 xyz
x 0.597 0.000 0.000
y 0.000 0.597 0.000
z 0.000 0.000 -1.194
Polar
3z2-r2-2.389
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 1.437 0.000 0.000
y 0.000 1.440 0.001
z 0.000 0.001 1.625


<r2> (average value of r2) Å2
<r2> 34.851
(<r2>)1/2 5.903