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

using model chemistry: CISD/6-311G*

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 CISD/6-311G*
 hartrees
Energy at 0K-214.158488
Energy at 298.15K-214.158361
HF Energy-213.736712
Nuclear repulsion energy43.186780
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 CISD/6-311G*
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 734 679 0.00      
2 Σu 1597 1478 355.51      
3 Πu 354 327 176.58      
3 Πu 354 327 176.58      

Unscaled Zero Point Vibrational Energy (zpe) 1519.1 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 1405.7 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 CISD/6-311G*
B
0.23348

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

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 1.378
F3 0.000 0.000 -1.378

Atom - Atom Distances (Å)
  Be1 F2 F3
Be11.37851.3785
F21.37852.7570
F31.37852.7570

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