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

using model chemistry: HF/SDD

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/SDD
 hartrees
Energy at 0K-237.289690
Energy at 298.15K-237.291332
Nuclear repulsion energy30.723856
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/SDD
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 4141 3729 1.23      
2 Σ 612 551 69.19      
3 Π 461 415 246.61      
3 Π 461 415 246.61      

Unscaled Zero Point Vibrational Energy (zpe) 2837.3 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 2554.7 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/SDD
B
0.43117

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/SDD

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.010
Na2 0.000 0.000 0.912
H3 0.000 0.000 -1.958

Atom - Atom Distances (Å)
  O1 Na2 H3
O11.92190.9479
Na21.92192.8699
H30.94792.8699

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 HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -1.149      
2 Na 0.813      
3 H 0.336      


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 6.385 6.385
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.924 0.000 0.000
y 0.000 -11.924 0.000
z 0.000 0.000 -5.182
Traceless
 xyz
x -3.371 0.000 0.000
y 0.000 -3.371 0.000
z 0.000 0.000 6.741
Polar
3z2-r213.482
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 1.093 0.000 0.000
y 0.000 1.093 0.000
z 0.000 0.000 2.022


<r2> (average value of r2) Å2
<r2> 27.186
(<r2>)1/2 5.214