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

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-237.551699
Energy at 298.15K-237.552907
HF Energy-237.327201
Nuclear repulsion energy30.097758
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/TZVP
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 4004 3795 8.90      
2 Σ 562 533 70.36      
3 Π 266 252 114.37      
3 Π 266 252 114.37      

Unscaled Zero Point Vibrational Energy (zpe) 2548.7 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 2415.9 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/TZVP
B
0.41208

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.034
Na2 0.000 0.000 0.933
H3 0.000 0.000 -1.988

Atom - Atom Distances (Å)
  O1 Na2 H3
O11.96760.9539
Na21.96762.9215
H30.95392.9215

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