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All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: CCSD=FULL/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-389.312200
Energy at 298.15K 
HF Energy-388.944421
Nuclear repulsion energy48.482580
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(2df,p)
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' 2060 1939 319.78      
2 A' 915 862 130.14      
3 A' 890 838 55.84      

Unscaled Zero Point Vibrational Energy (zpe) 1932.4 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 1819.6 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 CCSD=FULL/6-31G(2df,p)
ABC
7.66998 0.56508 0.52630

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.063 -0.593 0.000
F2 0.063 1.010 0.000
H3 -1.449 -0.782 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.60331.5234
F21.60332.3447
H31.52342.3447

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 97.130
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability