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

using model chemistry: QCISD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-687.970257
Energy at 298.15K-687.972107
Nuclear repulsion energy269.643900
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 QCISD/6-311G**
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 797 760 0.00      
2 E 265 253 0.00      
2 E 265 253 0.00      
3 T2 1041 994 252.42      
3 T2 1041 994 252.42      
3 T2 1041 994 252.42      
4 T2 386 368 60.36      
4 T2 386 368 60.36      
4 T2 386 368 60.36      

Unscaled Zero Point Vibrational Energy (zpe) 2804.1 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 2675.4 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 QCISD/6-311G**
ABC
0.13445 0.13445 0.13445

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

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
Si11.57321.57321.57321.5732
F21.57322.56902.56902.5690
F31.57322.56902.56902.5690
F41.57322.56902.56902.5690
F51.57322.56902.56902.5690

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