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

using model chemistry: MP2/6-311G**

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 MP2/6-311G**
 hartrees
Energy at 0K-237.530781
Energy at 298.15K-237.531893
HF Energy-237.308982
Nuclear repulsion energy30.488915
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 MP2/6-311G**
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 4022 3821 6.66      
2 Σ 602 572 59.85      
3 Π 221 210 81.99      
3 Π 221 210 81.99      

Unscaled Zero Point Vibrational Energy (zpe) 2533.3 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 2407.1 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 MP2/6-311G**
B
0.42421

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.018
Na2 0.000 0.000 0.920
H3 0.000 0.000 -1.970

Atom - Atom Distances (Å)
  O1 Na2 H3
O11.93800.9521
Na21.93802.8901
H30.95212.8901

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