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All results from a given calculation for CaH2 (Calcium Hydride)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-37.333441
Energy at 298.15K-37.334708
HF Energy-37.308348
Nuclear repulsion energy5.044192
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/LANL2DZ
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 1272 1225 0.00      
2 Σu 1265 1218 177.85      
3 Πu 354 341 668.14      
3 Πu 354 341 668.14      

Unscaled Zero Point Vibrational Energy (zpe) 1622.1 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 1562.2 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/LANL2DZ
B
1.80823

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ca1 0.000 0.000 0.000
H2 0.000 0.000 2.151
H3 0.000 0.000 -2.151

Atom - Atom Distances (Å)
  Ca1 H2 H3
Ca12.15062.1506
H22.15064.3012
H32.15064.3012

picture of Calcium Hydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Ca1 H3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability