return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: SVWN/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 SVWN/cc-pVDZ
 hartrees
Energy at 0K-162.220714
Energy at 298.15K-162.221449
HF Energy-162.220714
Nuclear repulsion energy3.102293
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 SVWN/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 1134 1125 119.92      

Unscaled Zero Point Vibrational Energy (zpe) 567.0 cm-1
Scaled (by 0.9921) Zero Point Vibrational Energy (zpe) 562.5 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 SVWN/cc-pVDZ
B
4.95932

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.156
H2 0.000 0.000 -1.720

Atom - Atom Distances (Å)
  Na1 H2
Na11.8763
H21.8763

picture of sodium hydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.181      
2 H -0.181      


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 5.714 5.714
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.239 0.000 0.000
y 0.000 -9.239 0.000
z 0.000 0.000 -14.972
Traceless
 xyz
x 2.867 0.000 0.000
y 0.000 2.867 0.000
z 0.000 0.000 -5.733
Polar
3z2-r2-11.466
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 6.273 0.000 0.000
y 0.000 6.273 0.000
z 0.000 0.000 8.712


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