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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-237.464085
Energy at 298.15K-237.465064
HF Energy-237.272188
Nuclear repulsion energy30.568151
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 CID/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 3955 3653 1.37      
2 Σ 614 567 67.68      
3 Π 177 164 98.88      
3 Π 177 164 98.88      

Unscaled Zero Point Vibrational Energy (zpe) 2461.7 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 2273.9 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 CID/6-31G*
B
0.42747

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/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 -1.971

Atom - Atom Distances (Å)
  O1 Na2 H3
O11.92960.9580
Na21.92962.8876
H30.95802.8876

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