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All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: CCD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/cc-pVDZ
 hartrees
Energy at 0K-389.236876
Energy at 298.15K 
HF Energy-388.948180
Nuclear repulsion energy46.949406
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 CCD/cc-pVDZ
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' 2029 1941 346.42      
2 A' 896 857 106.86      
3 A' 850 813 75.05      

Unscaled Zero Point Vibrational Energy (zpe) 1887.0 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 1805.3 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 CCD/cc-pVDZ
ABC
7.49489 0.52707 0.49244

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.064 -0.615 0.000
F2 0.064 1.046 0.000
H3 -1.465 -0.795 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.66091.5389
F21.66092.3924
H31.53892.3924

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 96.704
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability