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

using model chemistry: B3LYP/3-21G

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/3-21G
 hartrees
Energy at 0K-236.680820
Energy at 298.15K-236.681995
Nuclear repulsion energy31.213368
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/3-21G
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 3605 3478 10.35      
2 Σ 658 634 17.44      
3 Π 234 226 28.11      
3 Π 234 226 28.04      

Unscaled Zero Point Vibrational Energy (zpe) 2365.2 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 2282.2 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/3-21G
B
0.45135

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.981
Na2 0.000 0.000 0.892
H3 0.000 0.000 -1.964

Atom - Atom Distances (Å)
  O1 Na2 H3
O11.87230.9836
Na21.87232.8560
H30.98362.8560

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.727     -1.137
2 Na 0.435     0.695
3 H 0.292     0.441


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 4.092 4.092
CHELPG        
AIM        
ESP 0.000 0.000 4.168 4.168


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.854 0.000 0.000
y 0.000 -13.854 0.000
z 0.000 0.000 -6.331
Traceless
 xyz
x -3.762 0.000 0.000
y 0.000 -3.762 0.000
z 0.000 0.000 7.523
Polar
3z2-r215.046
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 4.480 0.000 -0.001
y 0.000 4.482 0.002
z -0.001 0.002 4.551


<r2> (average value of r2) Å2
<r2> 27.385
(<r2>)1/2 5.233