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

using model chemistry: QCISD(T)/daug-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 QCISD(T)/daug-cc-pVDZ
 hartrees
Energy at 0K-488.450607
Energy at 298.15K 
HF Energy-487.925476
Nuclear repulsion energy97.473487
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)/daug-cc-pVDZ
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 805 805        
2 A1 310 310        
3 B2 810 810        

Unscaled Zero Point Vibrational Energy (zpe) 962.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 962.6 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)/daug-cc-pVDZ
ABC
0.90928 0.27835 0.21311

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.603
F2 0.000 1.262 -0.469
F3 0.000 -1.262 -0.469

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.65661.6566
F21.65662.5250
F31.65662.5250

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 99.295
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability