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

using model chemistry: B1B95/CEP-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 B1B95/CEP-31G*
 hartrees
Energy at 0K-16.756609
Energy at 298.15K-16.757903
Nuclear repulsion energy5.090870
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/CEP-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 3985 3814 3.25      
2 Σ 521 499 49.84      
3 Π 317 304 97.55      
3 Π 317 304 97.55      

Unscaled Zero Point Vibrational Energy (zpe) 2569.9 cm-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 2459.9 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/CEP-31G*
B
0.40927

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/CEP-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.038
Na2 0.000 0.000 0.936
H3 0.000 0.000 -1.999

Atom - Atom Distances (Å)
  O1 Na2 H3
O11.97390.9615
Na21.97392.9354
H30.96152.9354

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 B1B95/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.907      
2 Na 0.618      
3 H 0.289      


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 6.341 6.341
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.103 0.000 0.000
y 0.000 -10.103 0.000
z 0.000 0.000 -2.840
Traceless
 xyz
x -3.632 0.000 0.000
y 0.000 -3.632 0.000
z 0.000 0.000 7.263
Polar
3z2-r214.526
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 2.730 0.000 0.000
y 0.000 2.729 0.000
z 0.000 0.000 3.395


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