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All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYPultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-389.962395
Energy at 298.15K 
HF Energy-389.962395
Nuclear repulsion energy46.683637
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 B3LYPultrafine/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1946 1889 389.38 254.38 0.37 0.54
2 A' 842 817 60.20 14.85 0.51 0.67
3 A' 782 758 126.67 8.67 0.66 0.80

Unscaled Zero Point Vibrational Energy (zpe) 1784.9 cm-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 1732.0 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 B3LYPultrafine/aug-cc-pVDZ
ABC
7.33122 0.52188 0.48719

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.064 -0.620 0.000
F2 0.064 1.050 0.000
H3 -1.480 -0.773 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.67041.5517
F21.67042.3891
H31.55172.3891

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 95.642
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.361      
2 F -0.501      
3 H 0.140      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.169 -1.334 0.000 1.345
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.931 0.691 0.000
y 0.691 -20.563 0.000
z 0.000 0.000 -16.282
Traceless
 xyz
x -2.509 0.691 0.000
y 0.691 -1.957 0.000
z 0.000 0.000 4.465
Polar
3z2-r28.931
x2-y2-0.368
xy0.691
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.511 0.116 0.000
y 0.116 4.646 0.000
z 0.000 0.000 4.331


<r2> (average value of r2) Å2
<r2> 30.223
(<r2>)1/2 5.498