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

using model chemistry: QCISD/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 QCISD/6-311G**
 hartrees
Energy at 0K-237.534130
Energy at 298.15K-237.535255
Nuclear repulsion energy30.495445
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/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 4006 3822 2.71      
2 Σ 602 574 58.09      
3 Π 226 216 73.26      
3 Π 226 216 73.26      

Unscaled Zero Point Vibrational Energy (zpe) 2530.1 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 2414.0 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/6-311G**
B
0.42433

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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
O11.93780.9514
Na21.93782.8892
H30.95142.8892

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