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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-588.645867
Energy at 298.15K 
HF Energy-588.032392
Nuclear repulsion energy186.037141
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 MP3/6-31+G**
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 2474 2302 75.95      
2 A1 853 794 94.14      
3 A1 422 393 83.23      
4 E 1002 932 314.04      
5 E 865 805 21.58      
4 E 1002 932 314.04      
6 E 301 280 16.03      
5 E 865 805 21.58      
6 E 301 280 16.03      

Unscaled Zero Point Vibrational Energy (zpe) 4042.8 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 3761.9 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 MP3/6-31+G**
ABC
0.23191 0.23191 0.13303

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.329
H2 0.000 0.000 1.777
F3 0.000 1.491 -0.236
F4 1.291 -0.746 -0.236
F5 -1.291 -0.746 -0.236

Atom - Atom Distances (Å)
  Si1 H2 F3 F4 F5
Si11.44831.59471.59471.5947
H21.44832.50582.50582.5058
F31.59472.50582.58262.5826
F41.59472.50582.58262.5826
F51.59472.50582.58262.5826

picture of trifluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 F3 110.773 H2 Si1 F4 110.773
H2 Si1 F5 110.773 F3 Si1 F4 108.139
F3 Si1 F5 108.139 F4 Si1 F5 108.139
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability