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All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: B2PLYP=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-387.614283
Energy at 298.15K 
HF Energy-387.555546
Nuclear repulsion energy46.872156
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/3-21G
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' 1907 1816 434.55 199.87 0.49 0.66
2 A' 897 854 111.67 26.37 0.68 0.81
3 A' 852 811 34.17 19.88 0.66 0.80

Unscaled Zero Point Vibrational Energy (zpe) 1828.0 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 1740.3 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 B2PLYP=FULL/3-21G
ABC
7.37581 0.52619 0.49116

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.064 -0.613 0.000
F2 0.064 1.047 0.000
H3 -1.479 -0.840 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.65991.5595
F21.65992.4377
H31.55952.4377

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 98.382
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability