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All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: MP2=FULL/daug-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 MP2=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-389.270383
Energy at 298.15K 
HF Energy-388.964051
Nuclear repulsion energy46.749348
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/daug-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' 2051 2051 398.72 261.16 0.34 0.51
2 A' 870 870 68.51 12.86 0.44 0.61
3 A' 796 796 132.78 7.72 0.65 0.79

Unscaled Zero Point Vibrational Energy (zpe) 1858.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1858.2 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/daug-cc-pVDZ
ABC
7.51263 0.52183 0.48794

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.064 -0.620 0.000
F2 0.064 1.051 0.000
H3 -1.462 -0.777 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.67031.5337
F21.67032.3809
H31.53372.3809

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 95.901
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability