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

using model chemistry: TPSSh/6-31+G**

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 TPSSh/6-31+G**
 hartrees
Energy at 0K-238.123948
Energy at 298.15K-238.125027
HF Energy-238.123948
Nuclear repulsion energy30.226501
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 TPSSh/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 3936 3789 9.63      
2 Σ 559 538 76.65      
3 Π 221 213 96.87      
4 Π 221 213 96.87      

Unscaled Zero Point Vibrational Energy (zpe) 2468.4 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 2375.8 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 TPSSh/6-31+G**
B
0.41691

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.021
Na2 0.000 0.000 0.923
H3 0.000 0.000 -1.981

Atom - Atom Distances (Å)
  O1 Na2 H3
O11.94390.9599
Na21.94392.9038
H30.95992.9038

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 TPSSh/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -1.202      
2 Na 0.864      
3 H 0.338      


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 6.649 6.649
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.659 0.000 0.000
y 0.000 2.659 0.000
z 0.000 0.000 2.979


<r2> (average value of r2) Å2
<r2> 28.524
(<r2>)1/2 5.341