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

using model chemistry: MP3/6-31+G**

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 MP3/6-31+G**
 hartrees
Energy at 0K-677.871187
Energy at 298.15K 
HF Energy-677.813977
Nuclear repulsion energy10.172490
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
B
1.88419

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

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 1.812
H3 0.000 0.000 -1.812

Atom - Atom Distances (Å)
  Ca1 H2 H3
Ca11.81231.8123
H21.81233.6245
H31.81233.6245

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