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All results from a given calculation for K2O2 (dipotassium dioxide)

using model chemistry: CID/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at CID/6-311G*
 hartrees
Energy at 0K-1348.648257
Energy at 298.15K 
HF Energy-1347.983455
Nuclear repulsion energy203.802702
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/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 858 797 0.00      
2 Ag 283 263 0.00      
3 B1u 495 460 238.12      
4 B2u 197 183 96.34      
5 B3g 467 434 0.00      
6 B3u 53 50 94.14      

Unscaled Zero Point Vibrational Energy (zpe) 1176.3 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 1092.9 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/6-311G*
ABC
0.92273 0.04452 0.04247

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 2.204
K2 0.000 0.000 -2.204
O3 0.000 0.756 0.000
O4 0.000 -0.756 0.000

Atom - Atom Distances (Å)
  K1 K2 O3 O4
K14.40882.33032.3303
K24.40882.33032.3303
O32.33032.33031.5114
O42.33032.33031.5114

picture of dipotassium dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
K1 O3 K2 142.155 K1 O4 K2 142.155
O3 K1 O4 37.845 O3 K2 O4 37.845
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability