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: MP2=FULL/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/6-31G
 hartrees
Energy at 0K-389.047133
Energy at 298.15K 
HF Energy-388.872373
Nuclear repulsion energy45.507570
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 MP2=FULL/6-31G
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' 1932 1835 499.37 239.50 0.50 0.67
2 A' 854 812 114.42 36.38 0.75 0.85
3 A' 781 742 50.85 12.16 0.51 0.68

Unscaled Zero Point Vibrational Energy (zpe) 1783.6 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 1694.6 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 MP2=FULL/6-31G
ABC
7.22484 0.49349 0.46194

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.065 -0.637 0.000
F2 0.065 1.080 0.000
H3 -1.491 -0.808 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.71721.5655
F21.71722.4472
H31.56552.4472

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 96.293
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability