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

using model chemistry: B1B95/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-162.845773
Energy at 298.15K-162.846508
HF Energy-162.845773
Nuclear repulsion energy3.067371
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/cc-pVDZ
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 1124 1081 172.41      

Unscaled Zero Point Vibrational Energy (zpe) 562.1 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 540.3 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 B1B95/cc-pVDZ
B
4.84830

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/cc-pVDZ

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 -1.740

Atom - Atom Distances (Å)
  Na1 H2
Na11.8977
H21.8977

picture of sodium hydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ 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 6.246 6.246
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.019 0.000 0.000
y 0.000 -9.019 0.000
z 0.000 0.000 -15.580
Traceless
 xyz
x 3.280 0.000 0.000
y 0.000 3.280 0.000
z 0.000 0.000 -6.561
Polar
3z2-r2-13.121
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 5.887 0.000 0.000
y 0.000 5.887 0.000
z 0.000 0.000 7.606


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