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All results from a given calculation for BeF2 (Beryllium fluoride)

using model chemistry: TPSSh/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-214.595749
Energy at 298.15K-214.595623
HF Energy-214.595749
Nuclear repulsion energy43.313562
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 TPSSh/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 735 710 0.00      
2 Σu 1608 1551 270.13      
3 Πu 353 341 136.46      
4 Πu 353 341 136.46      

Unscaled Zero Point Vibrational Energy (zpe) 1524.8 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1471.4 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 TPSSh/6-31G(2df,p)
B
0.23485

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.000
F2 0.000 0.000 1.376
F3 0.000 0.000 -1.376

Atom - Atom Distances (Å)
  Be1 F2 F3
Be11.37571.3757
F21.37572.7514
F31.37572.7514

picture of Beryllium fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Be1 F3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability