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

using model chemistry: CCSD=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 CCSD=FULL/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-488.771391
Energy at 298.15K 
HF Energy-488.008711
Nuclear repulsion energy101.313465
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-pV(T+d)Z
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 876 876 140.37      
2 A1 353 353 20.28      
3 B2 887 887 182.44      

Unscaled Zero Point Vibrational Energy (zpe) 1058.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1058.1 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-pV(T+d)Z
ABC
1.00138 0.29773 0.22950

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=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 0.575
F2 0.000 1.221 -0.447
F3 0.000 -1.221 -0.447

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.59211.5921
F21.59212.4414
F31.59212.4414

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 100.119
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability