return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: M06-2X/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at M06-2X/Def2TZVPP
 hartrees
Energy at 0K-389.931274
Energy at 298.15K 
HF Energy-389.931274
Nuclear repulsion energy48.310225
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 M06-2X/Def2TZVPP
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' 2033 2033 369.94 236.50 0.40 0.57
2 A' 886 886 73.30 22.43 0.72 0.84
3 A' 866 866 137.11 5.43 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 1892.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1892.2 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 M06-2X/Def2TZVPP
ABC
7.60184 0.56124 0.52265

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.063 -0.597 0.000
F2 0.063 1.013 0.000
H3 -1.454 -0.761 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.60991.5260
F21.60992.3343
H31.52602.3343

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 96.170
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.387      
2 F -0.300      
3 H -0.087      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.164 -1.080 0.000 1.093
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.579 0.737 0.000
y 0.737 -20.208 0.000
z 0.000 0.000 -15.954
Traceless
 xyz
x -2.498 0.737 0.000
y 0.737 -1.942 0.000
z 0.000 0.000 4.440
Polar
3z2-r28.880
x2-y2-0.371
xy0.737
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.921 0.276 0.000
y 0.276 3.819 0.000
z 0.000 0.000 3.819


<r2> (average value of r2) Å2
<r2> 28.823
(<r2>)1/2 5.369