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

using model chemistry: LSDA/6-31G(2df,p)

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 LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-676.640526
Energy at 298.15K-676.640995
HF Energy-676.640526
Nuclear repulsion energy5.090064
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 LSDA/6-31G(2df,p)
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 1229 1209 188.29      

Unscaled Zero Point Vibrational Energy (zpe) 614.4 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 604.6 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 LSDA/6-31G(2df,p)
B
3.96654

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ca1 0.000 0.000 0.099
H2 0.000 0.000 -1.980

Atom - Atom Distances (Å)
  Ca1 H2
Ca12.0793
H22.0793

picture of Calcium monohydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ca 0.213      
2 H -0.213      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 2.334 2.334
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.615 0.000 0.000
y 0.000 -20.615 0.000
z 0.000 0.000 -32.855
Traceless
 xyz
x 6.120 0.000 0.000
y 0.000 6.120 0.000
z 0.000 0.000 -12.241
Polar
3z2-r2-24.482
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 17.413 0.000 0.000
y 0.000 17.413 0.000
z 0.000 0.000 13.613


<r2> (average value of r2) Å2
<r2> 19.541
(<r2>)1/2 4.421