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All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: MP2/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 MP2/aug-cc-pVTZ
 hartrees
Energy at 0K-389.371358
Energy at 298.15K 
HF Energy-389.007486
Nuclear repulsion energy47.844392
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/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' 2052 1955 401.41 248.34 0.35 0.52
2 A' 879 838 79.09 11.83 0.40 0.58
3 A' 831 792 129.03 7.04 0.71 0.83

Unscaled Zero Point Vibrational Energy (zpe) 1881.1 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 1792.5 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/aug-cc-pVTZ
ABC
7.60748 0.54901 0.51206

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/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 1.024 0.000
H3 -1.454 -0.772 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.62771.5261
F21.62772.3513
H31.52612.3513

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 96.360
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability