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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-588.637167
Energy at 298.15K 
HF Energy-588.016482
Nuclear repulsion energy185.906235
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 MP4/6-31G*
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 2422 2312 0.00      
2 A1 856 818 0.00      
3 A1 422 403 0.00      
4 E 1032 986 0.00      
4 E 1032 986 0.00      
5 E 870 831 0.00      
5 E 870 831 0.00      
6 E 302 288 0.00      
6 E 302 288 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4053.9 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 3870.7 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 MP4/6-31G*
ABC
0.23161 0.23161 0.13288

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

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 1.794
F3 0.000 1.492 -0.236
F4 1.292 -0.746 -0.236
F5 -1.292 -0.746 -0.236

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.46691.59491.59491.5949
H21.46692.51972.51972.5197
F31.59492.51972.58412.5841
F41.59492.51972.58412.5841
F51.59492.51972.58412.5841

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 110.698 H2 Si1 F4 110.698
H2 Si1 F5 110.698 F3 Si1 F4 108.217
F3 Si1 F5 108.217 F4 Si1 F5 108.217
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability