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/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-489.213382
Energy at 298.15K 
HF Energy-488.965615
Nuclear repulsion energy100.417176
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/Def2TZVPP
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 849 849 129.93 4.03 0.58 0.73
2 A1 339 339 17.66 0.65 0.29 0.45
3 B2 864 864 173.33 5.17 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1025.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1025.7 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 B2PLYP=FULL/Def2TZVPP
ABC
1.00033 0.28999 0.22482

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.575
F2 0.000 1.237 -0.447
F3 0.000 -1.237 -0.447

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.60491.6049
F21.60492.4738
F31.60492.4738

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 100.831
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability