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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: CCD/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-588.839274
Energy at 298.15K 
HF Energy-588.045588
Nuclear repulsion energy188.704250
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(2df,p)
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 2409 2282 64.39      
2 A1 874 828 74.47      
3 A1 433 410 69.16      
4 E 1036 981 238.02      
4 E 1036 981 238.02      
5 E 861 816 28.39      
5 E 861 816 28.39      
6 E 314 297 11.61      
6 E 314 297 11.61      

Unscaled Zero Point Vibrational Energy (zpe) 4068.6 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 3853.8 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(2df,p)
ABC
0.23866 0.23866 0.13689

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.321
H2 0.000 0.000 1.776
F3 0.000 1.470 -0.232
F4 1.273 -0.735 -0.232
F5 -1.273 -0.735 -0.232

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.45481.57061.57061.5706
H21.45482.48852.48852.4885
F31.57062.48852.54592.5459
F41.57062.48852.54592.5459
F51.57062.48852.54592.5459

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 110.624 H2 Si1 F4 110.624
H2 Si1 F5 110.624 F3 Si1 F4 108.294
F3 Si1 F5 108.294 F4 Si1 F5 108.294
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability