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

using model chemistry: MP2/6-311G*

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 MP2/6-311G*
 hartrees
Energy at 0K-678.057604
Energy at 298.15K-678.058424
HF Energy-677.856950
Nuclear repulsion energy10.368249
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 MP2/6-311G*
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 1331 1265 0.00      
2 Σu 1268 1205 807.92      
3 Πu 178 170 802.56      
3 Πu 178 170 802.56      

Unscaled Zero Point Vibrational Energy (zpe) 1477.9 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 1404.4 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 MP2/6-311G*
B
1.95740

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

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