return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B2PLYP=FULL/daug-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 B2PLYP=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-489.184638
Energy at 298.15K 
HF Energy-488.957703
Nuclear repulsion energy99.945144
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 B2PLYP=FULL/daug-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 835 835 132.39 4.68 0.52 0.69
2 A1 333 333 17.71 0.84 0.12 0.22
3 B2 846 846 177.44 6.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1007.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1007.1 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 B2PLYP=FULL/daug-cc-pVTZ
ABC
0.97746 0.28929 0.22322

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.582
F2 0.000 1.238 -0.453
F3 0.000 -1.238 -0.453

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.61371.6137
F21.61372.4768
F31.61372.4768

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 100.248
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability