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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: CCD/aug-cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCD/aug-cc-pCVTZ
 hartrees
Energy at 0K-390.649414
Energy at 298.15K 
HF Energy-390.232919
Nuclear repulsion energy63.180053
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 CCD/aug-cc-pCVTZ
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 2288 2288 32.73      
2 A1 1009 1009 203.38      
3 A1 888 888 73.26      
4 E 2293 2293 140.33      
5 E 2293 2293 140.33      
6 E 984 984 90.87      
7 E 984 984 90.87      
8 E 743 743 59.18      
9 E 743 743 59.18      

Unscaled Zero Point Vibrational Energy (zpe) 6112.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6112.0 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 CCD/aug-cc-pCVTZ
ABC
2.84796 0.47661 0.47661

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pCVTZ

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 1.399 0.964
H4 -1.212 -0.700 0.964
H5 1.212 -0.700 0.964

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.59841.47411.47411.4741
F21.59842.49222.49222.4922
H31.47412.49222.42352.4235
H41.47412.49222.42352.4235
H51.47412.49222.42352.4235

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.345 F2 Si1 H4 108.345
F2 Si1 H5 108.345 H3 Si1 H4 110.574
H3 Si1 H5 110.574 H4 Si1 H5 110.574
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability