return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: AM1

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at AM1
 hartrees
Energy at 0K 
Energy at 298.15K-0.068118
HF Energy-0.068118
Nuclear repulsion energy31.625740
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 AM1
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' 2207 2105 166.14 511.75 0.31 0.48
2 A' 1188 1133 96.49 18.26 0.30 0.46
3 A' 784 747 224.55 102.72 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 2089.5 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 1992.4 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 AM1
ABC
8.63336 0.55724 0.52346

See section I.F.4 to change rotational constant units
Geometric Data calculated at AM1

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.060 -0.590 0.000
F2 0.060 1.018 0.000
H3 -1.371 -0.904 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.60841.4641
F21.60842.3956
H31.46412.3956

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 102.364
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability