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

using model chemistry: MP3/6-31G*

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 MP3/6-31G*
 hartrees
Energy at 0K-237.469652
Energy at 298.15K-237.470645
HF Energy-237.272163
Nuclear repulsion energy30.571592
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 MP3/6-31G*
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 3945 3702 0.56      
2 Σ 616 578 69.57      
3 Π 182 171 98.44      
3 Π 182 171 98.44      

Unscaled Zero Point Vibrational Energy (zpe) 2462.0 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 2310.8 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 MP3/6-31G*
B
0.42767

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

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 0.916
H3 0.000 0.000 -1.972

Atom - Atom Distances (Å)
  O1 Na2 H3
O11.92900.9588
Na21.92902.8878
H30.95882.8878

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