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

using model chemistry: B1B95/3-21G*

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 B1B95/3-21G*
 hartrees
Energy at 0K-236.665868
Energy at 298.15K-236.667229
Nuclear repulsion energy31.447716
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 B1B95/3-21G*
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 3619 3456 16.59      
2 Σ 696 665 25.39      
3 Π 300 287 52.02      
3 Π 300 287 52.02      

Unscaled Zero Point Vibrational Energy (zpe) 2457.6 cm-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 2346.8 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 B1B95/3-21G*
B
0.45881

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.972
Na2 0.000 0.000 0.884
H3 0.000 0.000 -1.954

Atom - Atom Distances (Å)
  O1 Na2 H3
O11.85640.9818
Na21.85642.8382
H30.98182.8382

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 B1B95/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.679      
2 Na 0.390      
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 4.510 4.510
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.357 0.000 0.000
y 0.000 -13.357 0.000
z 0.000 0.000 -5.311
Traceless
 xyz
x -4.023 0.000 0.000
y 0.000 -4.023 0.000
z 0.000 0.000 8.047
Polar
3z2-r216.093
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 3.633 0.000 0.000
y 0.000 3.633 0.000
z 0.000 0.000 3.847


<r2> (average value of r2) Å2
<r2> 26.647
(<r2>)1/2 5.162