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

using model chemistry: QCISD(T)/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 QCISD(T)/6-311G*
 hartrees
Energy at 0K-1348.793528
Energy at 298.15K 
HF Energy-1347.978339
Nuclear repulsion energy201.662246
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(T)/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 596 574        
2 Ag 273 263        
3 B1u 482 464        
4 B2u 203 195        
5 B3g 453 436        
6 B3u 45 44        

Unscaled Zero Point Vibrational Energy (zpe) 1025.7 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 987.5 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(T)/6-311G*
ABC
0.80971 0.04467 0.04233

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 2.201
K2 0.000 0.000 -2.201
O3 0.000 0.807 0.000
O4 0.000 -0.807 0.000

Atom - Atom Distances (Å)
  K1 K2 O3 O4
K14.40122.34382.3438
K24.40122.34382.3438
O32.34382.34381.6135
O42.34382.34381.6135

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 139.735 K1 O4 K2 139.735
O3 K1 O4 40.265 O3 K2 O4 40.265
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability