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All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: B2PLYP/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP/6-311G*
 hartrees
Energy at 0K-389.760956
Energy at 298.15K 
HF Energy-389.669275
Nuclear repulsion energy47.791279
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 B2PLYP/6-311G*
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' 1996 1996 422.97 250.11 0.46 0.63
2 A' 896 896 117.79 45.23 0.75 0.86
3 A' 841 841 88.36 9.37 0.67 0.81

Unscaled Zero Point Vibrational Energy (zpe) 1866.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1866.0 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 B2PLYP/6-311G*
ABC
7.56591 0.54801 0.51100

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.063 -0.603 0.000
F2 0.063 1.025 0.000
H3 -1.458 -0.788 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.62841.5329
F21.62842.3674
H31.53292.3674

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 96.941
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.599      
2 F -0.430      
3 H -0.169      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.083 -1.231 0.000 1.234
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.941 0.662 -0.008
y 0.662 -20.339 0.013
z -0.008 0.013 -15.658
Traceless
 xyz
x -2.942 0.662 -0.008
y 0.662 -2.040 0.013
z -0.008 0.013 4.982
Polar
3z2-r29.964
x2-y2-0.601
xy0.662
xz-0.008
yz0.013


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.601 0.547 -0.000
y 0.547 3.240 0.001
z -0.000 0.001 3.116


<r2> (average value of r2) Å2
<r2> 29.247
(<r2>)1/2 5.408