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

using model chemistry: MP2/3-21G*

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 MP2/3-21G*
 hartrees
Energy at 0K-674.542643
Energy at 298.15K-674.543779
HF Energy-674.516512
Nuclear repulsion energy9.873954
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 MP2/3-21G*
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 1210 0.00      
2 Σu 1264 1202 253.36      
3 Πu 295 281 820.90      
3 Πu 295 281 820.90      

Unscaled Zero Point Vibrational Energy (zpe) 1562.8 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 1486.7 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 MP2/3-21G*
B
1.77522

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

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 2.171
H3 0.000 0.000 -2.171

Atom - Atom Distances (Å)
  Ca1 H2 H3
Ca12.17052.1705
H22.17054.3411
H32.17054.3411

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