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

using model chemistry: HF/6-31G

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
 hartrees
Energy at 0K-237.259859
Energy at 298.15K-237.261411
Nuclear repulsion energy30.901165
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
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 4101 3702 4.72      
2 Σ 630 569 68.39      
3 Π 404 365 213.84      
3 Π 404 365 213.84      

Unscaled Zero Point Vibrational Energy (zpe) 2768.9 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 2500.0 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 HF/6-31G
B
0.43656

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.003
Na2 0.000 0.000 0.907
H3 0.000 0.000 -1.949

Atom - Atom Distances (Å)
  O1 Na2 H3
O11.90970.9455
Na21.90972.8552
H30.94552.8552

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/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -1.111 -1.425    
2 Na 0.773 0.917    
3 H 0.337 0.509    


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 6.133 6.133
CHELPG 0.000 0.000 6.097 6.097
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.836 0.000 0.000
y 0.000 -11.836 0.000
z 0.000 0.000 -5.315
Traceless
 xyz
x -3.261 0.000 0.000
y 0.000 -3.261 0.000
z 0.000 0.000 6.521
Polar
3z2-r213.042
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 1.138 0.000 0.000
y 0.000 1.138 0.000
z 0.000 0.000 2.335


<r2> (average value of r2) Å2
<r2> 26.922
(<r2>)1/2 5.189