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All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: B1B95/STO-3G

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/STO-3G
 hartrees
Energy at 0K-385.085127
Energy at 298.15K 
HF Energy-385.085127
Nuclear repulsion energy47.817946
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/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 A' 2412 2130 213.83 75.05 0.35 0.52
2 A' 1076 950 74.72 9.61 0.74 0.85
3 A' 942 832 26.88 5.31 0.31 0.47

Unscaled Zero Point Vibrational Energy (zpe) 2215.2 cm-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 1956.0 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 B1B95/STO-3G
ABC
7.71318 0.54743 0.51115

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.063 -0.609 0.000
F2 0.063 1.025 0.000
H3 -1.440 -0.689 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.63401.5047
F21.63402.2790
H31.50472.2790

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 93.028
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.424      
2 F -0.215      
3 H -0.209      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.206 -0.166 0.000 0.264
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.221 0.211 0.000
y 0.211 -17.065 0.000
z 0.000 0.000 -13.066
Traceless
 xyz
x -2.156 0.211 0.000
y 0.211 -1.921 0.000
z 0.000 0.000 4.077
Polar
3z2-r28.153
x2-y2-0.156
xy0.211
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.594 0.295 0.000
y 0.295 1.812 0.000
z 0.000 0.000 1.467


<r2> (average value of r2) Å2
<r2> 27.145
(<r2>)1/2 5.210