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

using model chemistry: CCSD/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-488.433014
Energy at 298.15K 
HF Energy-487.925201
Nuclear repulsion energy97.833413
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/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 823 793 147.42      
2 A1 319 307 17.35      
3 B2 826 796 194.28      

Unscaled Zero Point Vibrational Energy (zpe) 983.7 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 947.7 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 CCSD/aug-cc-pVDZ
ABC
0.91293 0.28093 0.21482

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.602
F2 0.000 1.257 -0.468
F3 0.000 -1.257 -0.468

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.65081.6508
F21.65082.5134
F31.65082.5134

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 99.147
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability