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

using model chemistry: B1B95/6-31+G**

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 B1B95/6-31+G**
 hartrees
Energy at 0K-162.834175
Energy at 298.15K 
HF Energy-162.834175
Nuclear repulsion energy3.270453
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 B1B95/6-31+G**
Rotational Constants (cm-1) from geometry optimized at B1B95/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31+G**

Point Group is C∞v

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na -1.003      
2 H 1.003      


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 -46.060 46.060
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -278.811 0.000 0.000
y 0.000 -277.750 0.000
z 0.000 0.000 -375.687
Traceless
 xyz
x 47.908 0.000 0.000
y 0.000 49.499 0.000
z 0.000 0.000 -97.407
Polar
3z2-r2-194.813
x2-y2-1.060
xy0.000
xz0.000
yz0.000


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> 0.000
(<r2>)1/2 0.000