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All results from a given calculation for SiF2 (Silicon difluoride)

using model chemistry: CCSD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/TZVP
 hartrees
Energy at 0K-488.483962
Energy at 298.15K 
HF Energy-487.981470
Nuclear repulsion energy99.524787
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 CCSD/TZVP
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 854 815 151.26      
2 A1 345 329 21.78      
3 B2 857 818 198.46      

Unscaled Zero Point Vibrational Energy (zpe) 1027.6 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 980.8 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 CCSD/TZVP
ABC
0.95350 0.28932 0.22197

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.589
F2 0.000 1.238 -0.458
F3 0.000 -1.238 -0.458

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.62191.6219
F21.62192.4767
F31.62192.4767

picture of Silicon difluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 99.545
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability