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

using model chemistry: MP3/6-31+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 MP3/6-31+G**
 hartrees
Energy at 0K-237.482309
Energy at 298.15K 
HF Energy-237.279091
Nuclear repulsion energy30.614590
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
B
0.42813

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.013
Na2 0.000 0.000 0.915
H3 0.000 0.000 -1.964

Atom - Atom Distances (Å)
  O1 Na2 H3
O11.92750.9518
Na21.92752.8792
H30.95182.8792

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