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

using model chemistry: QCISD(T)/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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-237.478159
Energy at 298.15K-237.479063
HF Energy-237.271875
Nuclear repulsion energy30.460652
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 QCISD(T)/6-31G*
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 3840 3684        
2 Σ 607 582        
3 Π 155 149        
3 Π 155 149        

Unscaled Zero Point Vibrational Energy (zpe) 2378.5 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 2281.7 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 QCISD(T)/6-31G*
B
0.42490

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.016
Na2 0.000 0.000 0.919
H3 0.000 0.000 -1.981

Atom - Atom Distances (Å)
  O1 Na2 H3
O11.93500.9646
Na21.93502.8996
H30.96462.8996

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