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/CEP-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 MP2/CEP-31G*
 hartrees
Energy at 0K-16.645495
Energy at 298.15K-16.646760
HF Energy-16.450568
Nuclear repulsion energy5.055936
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/CEP-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 3928 3729 7.31      
2 Σ 526 499 54.13      
3 Π 304 288 82.08      
3 Π 304 288 82.08      

Unscaled Zero Point Vibrational Energy (zpe) 2530.7 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 2402.6 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/CEP-31G*
B
0.40510

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.043
Na2 0.000 0.000 0.941
H3 0.000 0.000 -2.012

Atom - Atom Distances (Å)
  O1 Na2 H3
O11.98370.9691
Na21.98372.9529
H30.96912.9529

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