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 BeF2 (Beryllium fluoride)

using model chemistry: MP2/aug-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 MP2/aug-cc-pVTZ
 hartrees
Energy at 0K-214.338297
Energy at 298.15K-214.338130
HF Energy-213.769561
Nuclear repulsion energy42.912100
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 MP2/aug-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 714 680 0.00      
2 Σu 1553 1479 388.15      
3 Πu 336 320 166.07      
3 Πu 336 320 166.07      

Unscaled Zero Point Vibrational Energy (zpe) 1469.3 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 1400.1 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 MP2/aug-cc-pVTZ
B
0.23052

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-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 1.387
F3 0.000 0.000 -1.387

Atom - Atom Distances (Å)
  Be1 F2 F3
Be11.38731.3873
F21.38732.7746
F31.38732.7746

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