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All results from a given calculation for SiF4 (Silicon tetrafluoride)

using model chemistry: MP2=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at MP2=FULL/6-31+G**
 hartrees
Energy at 0K-687.779555
Energy at 298.15K-687.781309
HF Energy-686.963022
Nuclear repulsion energy266.924760
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 MP2=FULL/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 776 729 0.00      
2 E 252 237 0.00      
2 E 252 237 0.00      
3 T2 1018 957 258.72      
3 T2 1018 957 258.72      
3 T2 1018 957 258.72      
4 T2 376 353 54.53      
4 T2 376 353 54.53      
4 T2 376 353 54.53      

Unscaled Zero Point Vibrational Energy (zpe) 2731.1 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 2565.0 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 MP2=FULL/6-31+G**
ABC
0.13175 0.13175 0.13175

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
F2 0.918 0.918 0.918
F3 -0.918 -0.918 0.918
F4 -0.918 0.918 -0.918
F5 0.918 -0.918 -0.918

Atom - Atom Distances (Å)
  Si1 F2 F3 F4 F5
Si11.58921.58921.58921.5892
F21.58922.59512.59512.5951
F31.58922.59512.59512.5951
F41.58922.59512.59512.5951
F51.58922.59512.59512.5951

picture of Silicon tetrafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 109.471 F2 Si1 F4 109.471
F2 Si1 F5 109.471 F3 Si1 F4 109.471
F3 Si1 F5 109.471 F4 Si1 F5 109.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability