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

using model chemistry: CCSD(T)/aug-cc-pVDZ

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(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-214.169385
Energy at 298.15K-214.169171
HF Energy-213.701829
Nuclear repulsion energy41.989129
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(T)/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 Σg 692 666        
2 Σu 1524 1466        
3 Πu 320 308        
3 Πu 320 308        

Unscaled Zero Point Vibrational Energy (zpe) 1427.8 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 1374.2 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 CCSD(T)/aug-cc-pVDZ
B
0.22078

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVDZ

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 1.418
F3 0.000 0.000 -1.418

Atom - Atom Distances (Å)
  Be1 F2 F3
Be11.41761.4176
F21.41762.8351
F31.41762.8351

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