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

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-1.729297
Energy at 298.15K-1.730545
HF Energy-1.704814
Nuclear repulsion energy1.106790
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/CEP-121G
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 1223 1194 0.00      
2 Σu 1184 1155 629.55      
3 Πu 344 336 695.63      
3 Πu 344 336 695.63      

Unscaled Zero Point Vibrational Energy (zpe) 1547.3 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 1510.2 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/CEP-121G
B
1.80669

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

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 2.152
H3 0.000 0.000 -2.152

Atom - Atom Distances (Å)
  Ca1 H2 H3
Ca12.15152.1515
H22.15154.3031
H32.15154.3031

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