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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: CID/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CID/6-311G*
 hartrees
Energy at 0K-588.736503
Energy at 298.15K 
HF Energy-588.111365
Nuclear repulsion energy188.214714
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 CID/6-311G*
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 2472 2297 74.31      
2 A1 883 820 103.10      
3 A1 434 403 95.71      
4 E 1042 969 327.09      
4 E 1042 969 327.09      
5 E 896 832 22.35      
5 E 896 832 22.35      
6 E 316 293 17.31      
6 E 316 293 17.31      

Unscaled Zero Point Vibrational Energy (zpe) 4148.2 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 3854.1 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 CID/6-311G*
ABC
0.23740 0.23740 0.13652

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.327
H2 0.000 0.000 1.776
F3 0.000 1.472 -0.236
F4 1.275 -0.736 -0.236
F5 -1.275 -0.736 -0.236

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.44871.57591.57591.5759
H21.44872.49262.49262.4926
F31.57592.49262.54942.5494
F41.57592.49262.54942.5494
F51.57592.49262.54942.5494

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 110.930 H2 Si1 F4 110.930
H2 Si1 F5 110.930 F3 Si1 F4 107.974
F3 Si1 F5 107.974 F4 Si1 F5 107.974
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability