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

using model chemistry: CCSD(T)=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
2 1 yes C2V 3B1

State 1 (1A1)

Jump to S2C1
Energy calculated at CCSD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-488.382563
Energy at 298.15K 
HF Energy-487.894922
Nuclear repulsion energy97.479275
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)=FULL/cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)=FULL/cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (3B1)

Jump to S1C1
Energy calculated at CCSD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-488.265506
Energy at 298.15K-488.145712
HF Energy-487.808409
Nuclear repulsion energy95.915426
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)=FULL/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 801 771        
2 A1 254 244        
3 B2 928 894        

Unscaled Zero Point Vibrational Energy (zpe) 991.2 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 954.7 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(T)=FULL/cc-pVDZ
ABC
1.32009 0.22780 0.19428

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.501
F2 0.000 1.396 -0.389
F3 0.000 -1.396 -0.389

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.65531.6553
F21.65532.7911
F31.65532.7911

picture of Silicon difluoride state 2 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 114.931
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability