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

using model chemistry: HF/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-237.338763
Energy at 298.15K-237.340071
Nuclear repulsion energy30.417841
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/aug-cc-pVTZ
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 4266 3884 10.34      
2 Σ 568 517 87.72      
3 Π 304 277 111.38      
3 Π 304 277 111.38      

Unscaled Zero Point Vibrational Energy (zpe) 2720.6 cm-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 2476.8 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 HF/aug-cc-pVTZ
B
0.41955

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.027
Na2 0.000 0.000 0.925
H3 0.000 0.000 -1.960

Atom - Atom Distances (Å)
  O1 Na2 H3
O11.95120.9336
Na21.95122.8848
H30.93362.8848

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/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -1.097      
2 Na 0.916      
3 H 0.180      


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 6.973 6.973
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.217 0.000 0.000
y 0.000 -12.217 0.000
z 0.000 0.000 -6.054
Traceless
 xyz
x -3.081 0.000 0.000
y 0.000 -3.081 0.000
z 0.000 0.000 6.163
Polar
3z2-r212.325
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 2.331 0.000 0.000
y 0.000 2.331 0.000
z 0.000 0.000 2.208


<r2> (average value of r2) Å2
<r2> 28.026
(<r2>)1/2 5.294