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All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: B1B95/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B1B95/aug-cc-pVTZ
 hartrees
Energy at 0K-389.986390
Energy at 298.15K 
HF Energy-389.986390
Nuclear repulsion energy47.963188
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 B1B95/aug-cc-pVTZ
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' 1979 1897 398.22 248.20 0.35 0.52
2 A' 860 825 77.20 13.95 0.46 0.63
3 A' 837 803 119.43 6.88 0.73 0.84

Unscaled Zero Point Vibrational Energy (zpe) 1838.4 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 1762.1 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 B1B95/aug-cc-pVTZ
ABC
7.48185 0.55333 0.51522

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.064 -0.602 0.000
F2 0.064 1.020 0.000
H3 -1.465 -0.759 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.62181.5371
F21.62182.3460
H31.53712.3460

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 95.882
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.501      
2 F -0.413      
3 H -0.088      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.185 -1.042 0.000 1.059
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.668 0.746 0.000
y 0.746 -20.287 0.000
z 0.000 0.000 -16.119
Traceless
 xyz
x -2.465 0.746 0.000
y 0.746 -1.893 0.000
z 0.000 0.000 4.358
Polar
3z2-r28.716
x2-y2-0.381
xy0.746
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.478 0.106 0.000
y 0.106 4.489 0.000
z 0.000 0.000 4.483


<r2> (average value of r2) Å2
<r2> 29.133
(<r2>)1/2 5.397