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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: LSDA/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 LSDA/6-31G*
 hartrees
Energy at 0K-389.841591
Energy at 298.15K-389.844991
Nuclear repulsion energy62.681798
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 LSDA/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 2197 2156 36.03      
2 A1 999 980 216.08      
3 A1 890 874 8.30      
4 E 2212 2170 159.77      
4 E 2212 2170 159.76      
5 E 898 881 72.92      
5 E 898 881 72.92      
6 E 712 699 50.57      
6 E 712 699 50.57      

Unscaled Zero Point Vibrational Energy (zpe) 5864.1 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 5754.4 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 LSDA/6-31G*
ABC
2.79521 0.46972 0.46972

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.498
F2 0.000 0.000 -1.107
H3 0.000 1.412 0.995
H4 -1.223 -0.706 0.995
H5 1.223 -0.706 0.995

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.60491.49731.49731.4973
F21.60492.53242.53242.5324
H31.49732.53242.44622.4462
H41.49732.53242.44622.4462
H51.49732.53242.44622.4462

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 109.390 F2 Si1 H4 109.390
F2 Si1 H5 109.390 H3 Si1 H4 109.552
H3 Si1 H5 109.552 H4 Si1 H5 109.552
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.458      
2 F -0.324      
3 H -0.045      
4 H -0.045      
5 H -0.045      


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 1.175 1.175
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.528 0.000 0.000
y 0.000 -19.528 0.000
z 0.000 0.000 -20.264
Traceless
 xyz
x 0.368 0.000 0.000
y 0.000 0.368 0.000
z 0.000 0.000 -0.736
Polar
3z2-r2-1.472
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 3.358 0.000 0.000
y 0.000 3.358 -0.000
z 0.000 -0.000 2.916


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000