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

using model chemistry: QCISD(T)=FULL/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-488.828634
Energy at 298.15K 
HF Energy-488.025332
Nuclear repulsion energy101.103204
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(T)=FULL/aug-cc-pVQZ
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 867 867        
2 A1 343 343        
3 B2 884 884        

Unscaled Zero Point Vibrational Energy (zpe) 1046.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1046.8 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 QCISD(T)=FULL/aug-cc-pVQZ
ABC
1.01131 0.29439 0.22802

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.572
F2 0.000 1.228 -0.445
F3 0.000 -1.228 -0.445

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.59421.5942
F21.59422.4552
F31.59422.4552

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 100.715
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability