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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: B3LYP/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 B3LYP/STO-3G
 hartrees
Energy at 0K-386.324879
Energy at 298.15K 
HF Energy-386.324879
Nuclear repulsion energy62.082157
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 B3LYP/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 2609 2328 20.00 68.97 0.04 0.07
2 A1 1127 1006 215.97 9.16 0.70 0.82
3 A1 881 787 3.02 3.55 0.41 0.58
4 E 2657 2371 43.09 37.61 0.75 0.86
4 E 2657 2371 43.10 37.61 0.75 0.86
5 E 1108 989 71.24 21.21 0.75 0.86
5 E 1108 989 71.25 21.21 0.75 0.86
6 E 765 683 70.33 6.33 0.75 0.86
6 E 765 683 70.33 6.33 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6839.3 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 6103.3 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 B3LYP/STO-3G
ABC
3.00398 0.45096 0.45096

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/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 -1.135
H3 0.000 1.362 1.008
H4 -1.180 -0.681 1.008
H5 1.180 -0.681 1.008

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.64831.44951.44951.4495
F21.64832.53972.53972.5397
H31.44952.53972.35972.3597
H41.44952.53972.35972.3597
H51.44952.53972.35972.3597

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 109.967 F2 Si1 H4 109.967
F2 Si1 H5 109.967 H3 Si1 H4 108.971
H3 Si1 H5 108.971 H4 Si1 H5 108.971
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.655      
2 F -0.237      
3 H -0.139      
4 H -0.139      
5 H -0.139      


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 0.558 0.558
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.572 0.000 0.000
y 0.000 -17.572 0.000
z 0.000 0.000 -18.672
Traceless
 xyz
x 0.550 0.000 0.000
y 0.000 0.550 0.000
z 0.000 0.000 -1.100
Polar
3z2-r2-2.201
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 1.447 0.000 0.000
y 0.000 1.447 0.000
z 0.000 0.000 1.692


<r2> (average value of r2) Å2
<r2> 35.106
(<r2>)1/2 5.925