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

using model chemistry: CCSD(T)/aug-cc-pCVTZ

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(T)/aug-cc-pCVTZ
 hartrees
Energy at 0K-488.662694
Energy at 298.15K 
HF Energy-488.007769
Nuclear repulsion energy100.487003
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(T)/aug-cc-pCVTZ
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 851 851        
2 A1 340 340        
3 B2 865 865        

Unscaled Zero Point Vibrational Energy (zpe) 1028.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1028.0 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 CCSD(T)/aug-cc-pCVTZ
ABC
0.99581 0.29129 0.22537

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.577
F2 0.000 1.234 -0.448
F3 0.000 -1.234 -0.448

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.60431.6043
F21.60432.4683
F31.60432.4683

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 100.578
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability