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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: MP2=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-390.507994
Energy at 298.15K 
HF Energy-390.176761
Nuclear repulsion energy61.557544
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/aug-cc-pVDZ
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 2318 2246 33.15 310.95 0.02 0.05
2 A1 999 968 196.03 1.41 0.74 0.85
3 A1 831 805 84.22 6.37 0.25 0.41
4 E 2330 2258 129.58 48.68 0.75 0.86
4 E 2330 2258 129.58 48.68 0.75 0.86
5 E 982 952 91.75 6.04 0.75 0.86
5 E 982 952 91.75 6.04 0.75 0.86
6 E 728 705 54.95 4.88 0.75 0.86
6 E 728 705 54.95 4.88 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6113.8 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 5925.5 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=FULL/aug-cc-pVDZ
ABC
2.80829 0.44807 0.44807

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.521
F2 0.000 0.000 -1.135
H3 0.000 1.409 0.972
H4 -1.220 -0.705 0.972
H5 1.220 -0.705 0.972

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.65661.47941.47941.4794
F21.65662.53512.53512.5351
H31.47942.53512.44052.4405
H41.47942.53512.44052.4405
H51.47942.53512.44052.4405

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 107.741 F2 Si1 H4 107.741
F2 Si1 H5 107.741 H3 Si1 H4 111.145
H3 Si1 H5 111.145 H4 Si1 H5 111.145
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability