return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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-237.515633
Energy at 298.15K-237.516704
HF Energy-237.301759
Nuclear repulsion energy30.542788
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 3965 3768 1.60      
2 Σ 606 576 57.96      
3 Π 208 197 108.44      
3 Π 208 197 108.44      

Unscaled Zero Point Vibrational Energy (zpe) 2493.3 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 2369.4 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 MP2/6-311G*
B
0.42600

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 -1.014
Na2 0.000 0.000 0.917
H3 0.000 0.000 -1.967

Atom - Atom Distances (Å)
  O1 Na2 H3
O11.93110.9525
Na21.93112.8836
H30.95252.8836

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