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

using model chemistry: B3LYP/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 B3LYP/6-31+G**
 hartrees
Energy at 0K-162.852820
Energy at 298.15K-162.853560
HF Energy-162.852820
Nuclear repulsion energy3.093044
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 B3LYP/6-31+G**
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 1181 1139 158.43      

Unscaled Zero Point Vibrational Energy (zpe) 590.6 cm-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 569.5 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 B3LYP/6-31+G**
B
4.92980

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.157
H2 0.000 0.000 -1.725

Atom - Atom Distances (Å)
  Na1 H2
Na11.8819
H21.8819

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 B3LYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.215      
2 H -0.215      


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 5.954 5.954
CHELPG        
AIM        
ESP 0.000 0.000 5.663 5.663


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.141 0.000 0.000
y 0.000 -9.141 0.000
z 0.000 0.000 -15.089
Traceless
 xyz
x 2.974 0.000 0.000
y 0.000 2.974 0.000
z 0.000 0.000 -5.948
Polar
3z2-r2-11.896
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 5.734 0.000 0.000
y 0.000 5.734 0.000
z 0.000 0.000 7.322


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