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All results from a given calculation for NaH (sodium hydride)

using model chemistry: LSDA/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at LSDA/TZVP
 hartrees
Energy at 0K-162.222441
Energy at 298.15K-162.223179
HF Energy-162.222441
Nuclear repulsion energy3.112161
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/TZVP
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 1147 1134 155.24      

Unscaled Zero Point Vibrational Energy (zpe) 573.6 cm-1
Scaled (by 0.9884) Zero Point Vibrational Energy (zpe) 566.9 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/TZVP
B
4.99092

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.156
H2 0.000 0.000 -1.715

Atom - Atom Distances (Å)
  Na1 H2
Na11.8704
H21.8704

picture of sodium hydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.343      
2 H -0.343      


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 5.762 5.762
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.156 0.000 0.000
y 0.000 -9.156 0.000
z 0.000 0.000 -15.168
Traceless
 xyz
x 3.006 0.000 0.000
y 0.000 3.006 0.000
z 0.000 0.000 -6.012
Polar
3z2-r2-12.024
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 5.880 0.000 0.000
y 0.000 5.880 0.000
z 0.000 0.000 8.328


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000