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All results from a given calculation for BeCl2 (Beryllium chloride)

using model chemistry: QCISD/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 QCISD/cc-pVTZ
 hartrees
Energy at 0K-934.287176
Energy at 298.15K-934.286664
HF Energy-933.839853
Nuclear repulsion energy82.220897
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/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 403 385 0.00      
2 Σu 1147 1096 434.59      
3 Πu 237 227 50.00      
3 Πu 237 227 50.00      

Unscaled Zero Point Vibrational Energy (zpe) 1012.0 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 966.9 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/cc-pVTZ
B
0.07396

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVTZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.000
Cl2 0.000 0.000 1.805
Cl3 0.000 0.000 -1.805

Atom - Atom Distances (Å)
  Be1 Cl2 Cl3
Be11.80531.8053
Cl21.80533.6106
Cl31.80533.6106

picture of Beryllium chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Be1 Cl3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability