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

using model chemistry: B3PW91/6-31G**

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 B3PW91/6-31G**
 hartrees
Energy at 0K-162.804611
Energy at 298.15K-162.805350
HF Energy-162.804611
Nuclear repulsion energy3.073144
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 B3PW91/6-31G**
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 1172 1123 177.92      

Unscaled Zero Point Vibrational Energy (zpe) 586.0 cm-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 561.6 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 B3PW91/6-31G**
B
4.86657

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.158
H2 0.000 0.000 -1.736

Atom - Atom Distances (Å)
  Na1 H2
Na11.8941
H21.8941

picture of sodium hydride state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.226      
2 H -0.226      


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 6.236 6.236
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.042 0.000 0.000
y 0.000 -9.042 0.000
z 0.000 0.000 -15.318
Traceless
 xyz
x 3.138 0.000 0.000
y 0.000 3.138 0.000
z 0.000 0.000 -6.276
Polar
3z2-r2-12.551
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 5.857 0.000 0.000
y 0.000 5.857 0.000
z 0.000 0.000 6.899


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