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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: MP2=FULL/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2=FULL/Def2TZVPP
 hartrees
Energy at 0K-390.783096
Energy at 298.15K 
HF Energy-390.232301
Nuclear repulsion energy63.244489
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/Def2TZVPP
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 2333 2333 32.25 249.73 0.03 0.06
2 A1 1026 1026 220.61 3.51 0.74 0.85
3 A1 891 891 66.94 4.59 0.35 0.52
4 E 2338 2338 145.25 50.84 0.75 0.86
4 E 2338 2338 145.25 50.84 0.75 0.86
5 E 1003 1003 98.39 9.76 0.75 0.86
5 E 1003 1003 98.39 9.76 0.75 0.86
6 E 745 745 61.80 7.42 0.75 0.86
6 E 745 745 61.80 7.42 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6210.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6210.9 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/Def2TZVPP
ABC
2.87931 0.47660 0.47660

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/Def2TZVPP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.500
F2 0.000 0.000 -1.099
H3 0.000 1.392 0.963
H4 -1.205 -0.696 0.963
H5 1.205 -0.696 0.963

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.59941.46661.46661.4666
F21.59942.48812.48812.4881
H31.46662.48812.41022.4102
H41.46662.48812.41022.4102
H51.46662.48812.41022.4102

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.413 F2 Si1 H4 108.413
F2 Si1 H5 108.413 H3 Si1 H4 110.508
H3 Si1 H5 110.508 H4 Si1 H5 110.508
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability