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All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: B2PLYP/3-21G*

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/3-21G*
 hartrees
Energy at 0K-387.713101
Energy at 298.15K 
HF Energy-387.649627
Nuclear repulsion energy48.234175
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/3-21G*
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' 2056 2056 398.33 170.85 0.49 0.66
2 A' 964 964 114.25 11.60 0.64 0.78
3 A' 906 906 56.37 23.16 0.73 0.84

Unscaled Zero Point Vibrational Energy (zpe) 1963.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1963.3 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/3-21G*
ABC
7.65914 0.55861 0.52064

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.063 -0.594 0.000
F2 0.063 1.016 0.000
H3 -1.452 -0.831 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.61021.5333
F21.61022.3892
H31.53332.3892

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 98.905
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.479      
2 F -0.307      
3 H -0.171      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.255 -0.575 0.000 0.629
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.600 0.778 -0.007
y 0.778 -20.181 0.014
z -0.007 0.014 -15.657
Traceless
 xyz
x -2.681 0.778 -0.007
y 0.778 -2.053 0.014
z -0.007 0.014 4.734
Polar
3z2-r29.468
x2-y2-0.419
xy0.778
xz-0.007
yz0.014


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.626 0.604 -0.002
y 0.604 3.089 0.001
z -0.002 0.001 3.185


<r2> (average value of r2) Å2
<r2> 28.874
(<r2>)1/2 5.373