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

using model chemistry: HF/6-31G(2df,p)

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 HF/6-31G(2df,p)
 hartrees
Energy at 0K-237.292342
Energy at 298.15K-237.293634
Nuclear repulsion energy30.797734
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 HF/6-31G(2df,p)
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 4273 3869 6.22      
2 Σ 614 556 71.93      
3 Π 288 261 113.13      
3 Π 288 261 113.13      

Unscaled Zero Point Vibrational Energy (zpe) 2731.4 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 2473.3 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 HF/6-31G(2df,p)
B
0.43167

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.011
Na2 0.000 0.000 0.912
H3 0.000 0.000 -1.944

Atom - Atom Distances (Å)
  O1 Na2 H3
O11.92230.9336
Na21.92232.8559
H30.93362.8559

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 HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.841      
2 Na 0.573      
3 H 0.268      


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 6.317 6.317
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.069 0.000 0.000
y 0.000 -12.069 0.000
z 0.000 0.000 -5.144
Traceless
 xyz
x -3.463 0.000 0.000
y 0.000 -3.463 0.000
z 0.000 0.000 6.925
Polar
3z2-r213.850
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 2.021 0.000 0.000
y 0.000 2.021 0.000
z 0.000 0.000 1.981


<r2> (average value of r2) Å2
<r2> 27.190
(<r2>)1/2 5.214