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All results from a given calculation for KOH (Potassium hydroxide)

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-311G*
 hartrees
Energy at 0K-675.591800
Energy at 298.15K 
HF Energy-675.432773
Nuclear repulsion energy44.581762
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 B2PLYP=FULLultrafine/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 3861 3861 10.29      
2 Σ 492 492 79.19      
3 Π 320 320 136.23      
3 Π 320 320 136.23      

Unscaled Zero Point Vibrational Energy (zpe) 2496.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2496.8 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 B2PLYP=FULLultrafine/6-311G*
B
0.28133

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.734
O2 0.000 0.000 -1.443
H3 0.000 0.000 -2.400

Atom - Atom Distances (Å)
  K1 O2 H3
K12.17683.1341
O22.17680.9573
H33.13410.9573

picture of Potassium hydroxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
K1 O2 H3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability