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

using model chemistry: B1B95/6-311G*

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 B1B95/6-311G*
 hartrees
Energy at 0K-238.107209
Energy at 298.15K-238.107842
Nuclear repulsion energy30.616875
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 B1B95/6-311G*
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 3934 3771 0.12      
2 Σ 598 574 50.25      
3 Π 76 73 75.37      
3 Π 76 73 75.37      

Unscaled Zero Point Vibrational Energy (zpe) 2342.0 cm-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 2245.0 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 B1B95/6-311G*
B
0.42839

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.013
Na2 0.000 0.000 0.915
H3 0.000 0.000 -1.966

Atom - Atom Distances (Å)
  O1 Na2 H3
O11.92800.9529
Na21.92802.8809
H30.95292.8809

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 B1B95/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.961      
2 Na 0.620      
3 H 0.341      


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 5.626 5.626
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.777 0.000 0.000
y 0.000 -12.777 0.000
z 0.000 0.000 -5.443
Traceless
 xyz
x -3.667 0.000 0.000
y 0.000 -3.667 0.000
z 0.000 0.000 7.333
Polar
3z2-r214.667
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 2.858 0.000 0.000
y 0.000 2.858 0.000
z 0.000 0.000 3.444


<r2> (average value of r2) Å2
<r2> 27.801
(<r2>)1/2 5.273