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

using model chemistry: wB97X-D/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 wB97X-D/6-31+G**
 hartrees
Energy at 0K-238.092229
Energy at 298.15K-238.093534
HF Energy-238.092229
Nuclear repulsion energy30.205170
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 wB97X-D/6-31+G**
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 4052 3859 12.37      
2 Σ 564 537 79.48      
3 Π 306 292 133.62      
3 Π 306 292 133.58      

Unscaled Zero Point Vibrational Energy (zpe) 2614.3 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 2489.6 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 wB97X-D/6-31+G**
B
0.41541

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.023
Na2 0.000 0.000 0.924
H3 0.000 0.000 -1.976

Atom - Atom Distances (Å)
  O1 Na2 H3
O11.94640.9536
Na21.94642.9001
H30.95362.9001

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 wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -1.208      
2 Na 0.874      
3 H 0.334      


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 6.804 6.804
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.876 0.000 0.000
y 0.000 -12.876 0.000
z 0.000 0.000 -5.832
Traceless
 xyz
x -3.522 0.000 0.000
y 0.000 -3.522 0.000
z 0.000 0.000 7.044
Polar
3z2-r214.089
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 2.320 0.000 0.000
y 0.000 2.320 0.000
z 0.000 0.000 2.542


<r2> (average value of r2) Å2
<r2> 28.497
(<r2>)1/2 5.338