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: CCSD=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 CCSD=FULL/6-31G*
 hartrees
Energy at 0K-389.205175
Energy at 298.15K 
HF Energy-388.931416
Nuclear repulsion energy47.846885
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 CCSD=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' 2027 1925 396.12      
2 A' 907 862 165.30      
3 A' 879 835 39.11      

Unscaled Zero Point Vibrational Energy (zpe) 1906.6 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 1810.9 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 CCSD=FULL/6-31G*
ABC
7.52230 0.54985 0.51239

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.064 -0.601 0.000
F2 0.064 1.024 0.000
H3 -1.463 -0.803 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.62481.5401
F21.62482.3807
H31.54012.3807

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 97.530
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability