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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: mPW1PW91/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at mPW1PW91/6-311G**
 hartrees
Energy at 0K-391.198923
Energy at 298.15K 
HF Energy-391.198923
Nuclear repulsion energy62.604348
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 mPW1PW91/6-311G**
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 2267 2168 30.88 241.59 0.04 0.08
2 A1 1019 975 244.40 16.19 0.67 0.80
3 A1 868 830 54.53 5.45 0.52 0.68
4 E 2273 2175 144.11 70.02 0.75 0.86
4 E 2273 2175 144.13 70.02 0.75 0.86
5 E 955 913 100.25 24.68 0.75 0.86
5 E 955 913 100.26 24.68 0.75 0.86
6 E 733 701 64.29 15.74 0.75 0.86
6 E 733 701 64.29 15.74 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6037.2 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 5775.8 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 mPW1PW91/6-311G**
ABC
2.82872 0.46678 0.46678

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G**

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 -1.111
H3 0.000 1.404 0.978
H4 -1.216 -0.702 0.978
H5 1.216 -0.702 0.978

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.61541.48171.48171.4817
F21.61542.51702.51702.5170
H31.48172.51702.43172.4317
H41.48172.51702.43172.4317
H51.48172.51702.43172.4317

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.642 F2 Si1 H4 108.642
F2 Si1 H5 108.642 H3 Si1 H4 110.288
H3 Si1 H5 110.288 H4 Si1 H5 110.288
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.846      
2 F -0.435      
3 H -0.137      
4 H -0.137      
5 H -0.137      


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 1.566 1.566
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.628 0.000 0.000
y 0.000 -19.628 0.000
z 0.000 0.000 -20.933
Traceless
 xyz
x 0.652 0.000 0.000
y 0.000 0.652 0.000
z 0.000 0.000 -1.304
Polar
3z2-r2-2.609
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 3.587 0.000 0.000
y 0.000 3.587 0.000
z 0.000 0.000 2.933


<r2> (average value of r2) Å2
<r2> 35.985
(<r2>)1/2 5.999