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

using model chemistry: MP2=FULL/3-21G

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 MP2=FULL/3-21G
 hartrees
Energy at 0K-236.003061
Energy at 298.15K-236.004497
HF Energy-235.868493
Nuclear repulsion energy31.162615
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 MP2=FULL/3-21G
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 3643 3478 1.54      
2 Σ 672 642 20.15      
3 Π 336 321 81.91      
3 Π 336 321 81.91      

Unscaled Zero Point Vibrational Energy (zpe) 2493.1 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 2380.4 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 MP2=FULL/3-21G
B
0.44945

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.983
Na2 0.000 0.000 0.894
H3 0.000 0.000 -1.965

Atom - Atom Distances (Å)
  O1 Na2 H3
O11.87680.9815
Na21.87682.8583
H30.98152.8583

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