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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-588.273627
Energy at 298.15K 
HF Energy-587.847998
Nuclear repulsion energy178.311687
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/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 2325 2231 66.94      
2 A1 783 751 74.90      
3 A1 379 364 110.26      
4 E 956 917 229.45      
5 E 816 783 25.59      
4 E 956 917 229.45      
5 E 816 783 25.59      
6 E 265 254 22.11      
6 E 265 254 22.11      

Unscaled Zero Point Vibrational Energy (zpe) 3779.9 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 3626.8 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/6-31G
ABC
0.21297 0.21297 0.12299

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.359
H2 0.000 0.000 1.840
F3 0.000 1.551 -0.254
F4 1.343 -0.775 -0.254
F5 -1.343 -0.775 -0.254

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.48071.66761.66761.6676
H21.48072.60572.60572.6057
F31.66762.60572.68602.6860
F41.66762.60572.68602.6860
F51.66762.60572.68602.6860

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 111.578 H2 Si1 F4 111.578
H2 Si1 F5 111.578 F3 Si1 F4 107.285
F3 Si1 F5 107.285 F4 Si1 F5 107.285
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability