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All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-389.839072
Energy at 298.15K 
HF Energy-389.698681
Nuclear repulsion energy47.859719
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 B2PLYP=FULL/aug-cc-pVTZ
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' 2005 1923 402.70 250.43 0.35 0.52
2 A' 874 838 72.45 13.20 0.43 0.60
3 A' 825 792 126.05 7.47 0.72 0.84

Unscaled Zero Point Vibrational Energy (zpe) 1851.5 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1776.4 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 B2PLYP=FULL/aug-cc-pVTZ
ABC
7.55369 0.54993 0.51261

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.063 -0.603 0.000
F2 0.063 1.023 0.000
H3 -1.459 -0.769 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.62641.5311
F21.62642.3515
H31.53112.3515

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 96.228
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability