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

using model chemistry: CCD/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 CCD/6-311G**
 hartrees
Energy at 0K-678.105525
Energy at 298.15K-678.106376
HF Energy-677.858895
Nuclear repulsion energy10.431105
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 CCD/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 1356 1295 0.00      
2 Σu 1293 1235 753.61      
3 Πu 186 178 815.74      
3 Πu 186 178 815.74      

Unscaled Zero Point Vibrational Energy (zpe) 1510.5 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1442.7 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 CCD/6-311G**
B
1.98121

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 2.055
H3 0.000 0.000 -2.055

Atom - Atom Distances (Å)
  Ca1 H2 H3
Ca12.05462.0546
H22.05464.1092
H32.05464.1092

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