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

using model chemistry: MP4/3-21G

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 MP4/3-21G
 hartrees
Energy at 0K-212.812519
Energy at 298.15K-212.812210
HF Energy-212.539975
Nuclear repulsion energy42.810935
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 MP4/3-21G
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 777 753        
2 Σu 1741 1689        
3 Πu 268 260        
3 Πu 268 260        

Unscaled Zero Point Vibrational Energy (zpe) 1527.1 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 1481.0 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 MP4/3-21G
B
0.22951

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

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 1.390
F3 0.000 0.000 -1.390

Atom - Atom Distances (Å)
  Be1 F2 F3
Be11.39041.3904
F21.39042.7807
F31.39042.7807

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