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

using model chemistry: HF/3-21G*

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 HF/3-21G*
 hartrees
Energy at 0K-161.383511
Energy at 298.15K-161.384250
HF Energy-161.383511
Nuclear repulsion energy3.027040
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 HF/3-21G*
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 1167 1054 237.15      

Unscaled Zero Point Vibrational Energy (zpe) 583.6 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 526.7 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 HF/3-21G*
B
4.72164

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.160
H2 0.000 0.000 -1.763

Atom - Atom Distances (Å)
  Na1 H2
Na11.9230
H21.9230

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 HF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.216      
2 H -0.216      


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 6.933 6.933
CHELPG 0.000 0.000 6.497 6.497
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -8.989 0.000 0.000
y 0.000 -8.989 0.000
z 0.000 0.000 -16.203
Traceless
 xyz
x 3.607 0.000 0.000
y 0.000 3.607 0.000
z 0.000 0.000 -7.214
Polar
3z2-r2-14.428
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 4.588 0.000 0.000
y 0.000 4.588 0.000
z 0.000 0.000 4.475


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