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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: B2PLYP=FULL/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B2PLYP=FULL/6-31G
 hartrees
Energy at 0K-390.847264
Energy at 298.15K 
HF Energy-390.784115
Nuclear repulsion energy60.120397
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/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2214 2214 46.21 222.22 0.04 0.07
2 A1 1005 1005 237.07 22.37 0.65 0.79
3 A1 795 795 25.18 8.08 0.36 0.52
4 E 2234 2234 188.97 70.45 0.75 0.86
4 E 2234 2234 188.98 70.46 0.75 0.86
5 E 924 924 102.01 36.45 0.75 0.86
5 E 924 924 102.02 36.45 0.75 0.86
6 E 702 702 60.19 17.67 0.75 0.86
6 E 702 702 60.19 17.67 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5867.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5867.0 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/6-31G
ABC
2.76954 0.42405 0.42405

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.535
F2 0.000 0.000 -1.169
H3 0.000 1.419 1.010
H4 -1.229 -0.709 1.010
H5 1.229 -0.709 1.010

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.70431.49601.49601.4960
F21.70432.59992.59992.5999
H31.49602.59992.45752.4575
H41.49602.59992.45752.4575
H51.49602.59992.45752.4575

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.485 F2 Si1 H4 108.485
F2 Si1 H5 108.485 H3 Si1 H4 110.439
H3 Si1 H5 110.439 H4 Si1 H5 110.439
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability