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All results from a given calculation for CaCl2 (Calcium Chloride)

using model chemistry: MP2/6-31G*

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 MP2/6-31G*
 hartrees
Energy at 0K-1596.138317
Energy at 298.15K-1596.138253
HF Energy-1595.859525
Nuclear repulsion energy171.750336
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 MP2/6-31G*
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 276 260 0.00      
2 Σu 448 423 140.48      
3 Πu 62 59 82.58      
3 Πu 62 59 82.58      

Unscaled Zero Point Vibrational Energy (zpe) 424.5 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 400.3 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 MP2/6-31G*
B
0.03735

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ca1 0.000 0.000 0.000
Cl2 0.000 0.000 2.535
Cl3 0.000 0.000 -2.535

Atom - Atom Distances (Å)
  Ca1 Cl2 Cl3
Ca12.53522.5352
Cl22.53525.0704
Cl32.53525.0704

picture of Calcium Chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Ca1 Cl3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability