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

using model chemistry: MP4/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at MP4/cc-pVTZ
 hartrees
Energy at 0K-688.294559
Energy at 298.15K-688.296366
Nuclear repulsion energy269.630461
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/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 783 759        
2 E 257 249        
2 E 257 249        
3 T2 1026 994        
3 T2 1026 994        
3 T2 1026 994        
4 T2 381 369        
4 T2 381 369        
4 T2 381 369        

Unscaled Zero Point Vibrational Energy (zpe) 2758.6 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 2673.7 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/cc-pVTZ
ABC
0.13446 0.13446 0.13446

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
F2 0.908 0.908 0.908
F3 -0.908 -0.908 0.908
F4 -0.908 0.908 -0.908
F5 0.908 -0.908 -0.908

Atom - Atom Distances (Å)
  Si1 F2 F3 F4 F5
Si11.57311.57311.57311.5731
F21.57312.56892.56892.5689
F31.57312.56892.56892.5689
F41.57312.56892.56892.5689
F51.57312.56892.56892.5689

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