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All results from a given calculation for NaOH (sodium hydroxide)

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G*
 hartrees
Energy at 0K-237.929928
Energy at 298.15K 
Nuclear repulsion energy30.770756
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 HSEh1PBE/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 3930 3738 4.69      
2 Σ 604 575 48.17      
3 Π 153i 145i 51.01      
3 Π 153i 145i 51.01      

Unscaled Zero Point Vibrational Energy (zpe) 2114.6 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 2011.0 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 HSEh1PBE/6-31G*
B
0.43388

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.005
Na2 0.000 0.000 0.909
H3 0.000 0.000 -1.963

Atom - Atom Distances (Å)
  O1 Na2 H3
O11.91460.9575
Na21.91462.8721
H30.95752.8721

picture of sodium hydroxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Na2 O1 H3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.935      
2 Na 0.580      
3 H 0.355      


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 5.502 5.502
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.917 0.000 0.000
y 0.000 -12.917 0.000
z 0.000 0.000 -5.441
Traceless
 xyz
x -3.738 0.000 0.000
y 0.000 -3.738 0.000
z 0.000 0.000 7.477
Polar
3z2-r214.954
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 3.109 0.000 0.000
y 0.000 3.109 0.000
z 0.000 0.000 3.483


<r2> (average value of r2) Å2
<r2> 27.544
(<r2>)1/2 5.248