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

using model chemistry: CCSD=FULL/cc-pVTZ

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 CCSD=FULL/cc-pVTZ
 hartrees
Energy at 0K-214.352461
Energy at 298.15K-214.352323
HF Energy-213.765078
Nuclear repulsion energy43.281758
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/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 Σg 737 699 0.00      
2 Σu 1604 1520 373.69      
3 Πu 345 327 167.66      
3 Πu 345 327 167.66      

Unscaled Zero Point Vibrational Energy (zpe) 1515.1 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 1436.4 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 CCSD=FULL/cc-pVTZ
B
0.23450

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

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 1.375
F3 0.000 0.000 -1.375

Atom - Atom Distances (Å)
  Be1 F2 F3
Be11.37551.3755
F21.37552.7509
F31.37552.7509

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