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

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K-0.089583
HF Energy-0.089583
Nuclear repulsion energy36.760539
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 PM3
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 1114 1085 0.00 8.32 0.41 0.58
2 Ag 594 579 0.00 18.37 0.64 0.78
3 B1u 1514 1475 256.14 0.00 0.00 0.00
4 B2u 600 584 74.63 0.00 0.00 0.00
5 B3g 1324 1290 0.00 11.56 0.75 0.86
6 B3u 69 67 79.55 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 2607.7 cm-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 2539.9 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 PM3
ABC
0.82404 0.05185 0.04879

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 2.042
K2 0.000 0.000 -2.042
O3 0.000 0.800 0.000
O4 0.000 -0.800 0.000

Atom - Atom Distances (Å)
  K1 K2 O3 O4
K14.08502.19342.1934
K24.08502.19342.1934
O32.19342.19341.5994
O42.19342.19341.5994

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 137.237 K1 O4 K2 137.237
O3 K1 O4 42.763 O3 K2 O4 42.763
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability