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

using model chemistry: QCISD(T)/TZVP

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 QCISD(T)/TZVP
 hartrees
Energy at 0K-214.210090
Energy at 298.15K-214.210073
HF Energy-213.752967
Nuclear repulsion energy42.909130
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 QCISD(T)/TZVP
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 720 694        
2 Σu 1611 1552        
3 Πu 407 392        
3 Πu 407 392        

Unscaled Zero Point Vibrational Energy (zpe) 1573.2 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 1515.3 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 QCISD(T)/TZVP
B
0.23056

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/TZVP

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
Be11.38721.3872
F21.38722.7744
F31.38722.7744

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