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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: MP3=FULL/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 MP3=FULL/6-311G**
 hartrees
Energy at 0K-588.993663
Energy at 298.15K 
HF Energy-588.113745
Nuclear repulsion energy187.839991
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 MP3=FULL/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 2470 2470 76.50      
2 A1 874 874 98.44      
3 A1 429 429 92.47      
4 E 1031 1031 310.91      
4 E 1031 1031 310.91      
5 E 885 885 29.07      
5 E 885 885 29.07      
6 E 313 313 16.44      
6 E 313 313 16.44      

Unscaled Zero Point Vibrational Energy (zpe) 4114.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4114.6 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 MP3=FULL/6-311G**
ABC
0.23645 0.23645 0.13580

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/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 1.773
F3 0.000 1.476 -0.235
F4 1.278 -0.738 -0.235
F5 -1.278 -0.738 -0.235

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.44611.57911.57911.5791
H21.44612.49182.49182.4918
F31.57912.49182.55612.5561
F41.57912.49182.55612.5561
F51.57912.49182.55612.5561

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 110.836 H2 Si1 F4 110.836
H2 Si1 F5 110.836 F3 Si1 F4 108.073
F3 Si1 F5 108.073 F4 Si1 F5 108.073
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability