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

using model chemistry: CCSD=FULL/aug-cc-pVTZ

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=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-488.714633
Energy at 298.15K 
HF Energy-488.003392
Nuclear repulsion energy100.770464
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=FULL/aug-cc-pVTZ
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 874 831 140.48      
2 A1 352 335 20.20      
3 B2 883 839 183.29      

Unscaled Zero Point Vibrational Energy (zpe) 1054.1 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 1002.4 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 CCSD=FULL/aug-cc-pVTZ
ABC
0.98212 0.29588 0.22738

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.581
F2 0.000 1.225 -0.452
F3 0.000 -1.225 -0.452

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.60151.6015
F21.60152.4491
F31.60152.4491

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 99.747
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability