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

using model chemistry: CCSD/6-31G(2df,p)

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 CCSD/6-31G(2df,p)
 hartrees
Energy at 0K-674.930534
Energy at 298.15K-674.932205
HF Energy-674.563720
Nuclear repulsion energy44.566780
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 CCSD/6-31G(2df,p)
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 3958 3743 1.00      
2 Σ 509 482 90.11      
3 Π 382 361 103.75      
3 Π 382 361 103.75      

Unscaled Zero Point Vibrational Energy (zpe) 2615.5 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 2472.9 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 CCSD/6-31G(2df,p)
B
0.28088

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

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 -1.445
H3 0.000 0.000 -2.397

Atom - Atom Distances (Å)
  K1 O2 H3
K12.17903.1318
O22.17900.9528
H33.13180.9528

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