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

using model chemistry: B2PLYP=FULL/aug-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 B2PLYP=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-489.047234
Energy at 298.15K 
HF Energy-488.879963
Nuclear repulsion energy97.581801
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/aug-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 803 772 138.78 6.02 0.40 0.58
2 A1 308 297 15.19 0.89 0.21 0.34
3 B2 808 777 185.49 7.57 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 959.8 cm-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 923.2 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/aug-cc-pVDZ
ABC
0.91335 0.27866 0.21352

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.602
F2 0.000 1.262 -0.468
F3 0.000 -1.262 -0.468

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.65461.6546
F21.65462.5236
F31.65462.5236

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 99.390
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability