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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: MP3/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-589.040797
Energy at 298.15K 
HF Energy-588.175881
Nuclear repulsion energy188.416006
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/cc-pVTZ
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 2423 2289 70.82      
2 A1 875 827 86.38      
3 A1 429 405 77.49      
4 E 1025 968 262.62      
4 E 1025 968 262.62      
5 E 864 816 30.01      
5 E 864 816 30.01      
6 E 308 291 13.08      
6 E 308 291 13.08      

Unscaled Zero Point Vibrational Energy (zpe) 4059.8 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 3835.3 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/cc-pVTZ
ABC
0.23792 0.23792 0.13655

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.323
H2 0.000 0.000 1.776
F3 0.000 1.472 -0.233
F4 1.275 -0.736 -0.233
F5 -1.275 -0.736 -0.233

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.45331.57331.57331.5733
H21.45332.49082.49082.4908
F31.57332.49082.54912.5491
F41.57332.49082.54912.5491
F51.57332.49082.54912.5491

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 110.703 H2 Si1 F4 110.703
H2 Si1 F5 110.703 F3 Si1 F4 108.212
F3 Si1 F5 108.212 F4 Si1 F5 108.212
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability