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

using model chemistry: MP4=FULL/aug-cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4=FULL/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-488.799923
Energy at 298.15K 
HF Energy-488.007977
Nuclear repulsion energy100.541147
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 MP4=FULL/aug-cc-pV(T+d)Z
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 841 841        
2 A1 337 337        
3 B2 856 856        

Unscaled Zero Point Vibrational Energy (zpe) 1017.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1017.3 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 MP4=FULL/aug-cc-pV(T+d)Z
ABC
0.99355 0.29210 0.22574

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.577
F2 0.000 1.232 -0.449
F3 0.000 -1.232 -0.449

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.60371.6037
F21.60372.4648
F31.60372.4648

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 100.436
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability