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All results from a given calculation for CaH (Calcium monohydride)

using model chemistry: CCSD(T)/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at CCSD(T)/6-311G**
 hartrees
Energy at 0K-677.521601
Energy at 298.15K-677.522076
HF Energy-677.293482
Nuclear repulsion energy5.213532
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 CCSD(T)/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 Σ 1297 1251        

Unscaled Zero Point Vibrational Energy (zpe) 648.5 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 625.6 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 CCSD(T)/6-311G**
B
4.16080

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ca1 0.000 0.000 0.097
H2 0.000 0.000 -1.933

Atom - Atom Distances (Å)
  Ca1 H2
Ca12.0301
H22.0301

picture of Calcium monohydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at CCSD(T)/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 20 0.000 0.000 0.097  
2 1 0.000 0.000 -1.933  


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 20.045
(<r2>)1/2 4.477