return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD(T)/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at CCSD(T)/Def2TZVPP
 hartrees
Energy at 0K-1348.531365
Energy at 298.15K 
HF Energy-1348.002225
Nuclear repulsion energy193.309929
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(T)/Def2TZVPP
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 667 667        
2 Ag 271 271        
3 B1u 460 460        
4 B2u 209 209        
5 B3g 546 546        
6 B3u 64 64        

Unscaled Zero Point Vibrational Energy (zpe) 1108.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1108.7 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(T)/Def2TZVPP
ABC
0.71960 0.04136 0.03911

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/Def2TZVPP

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 2.287
K2 0.000 0.000 -2.287
O3 0.000 0.856 0.000
O4 0.000 -0.856 0.000

Atom - Atom Distances (Å)
  K1 K2 O3 O4
K14.57402.44192.4419
K24.57402.44192.4419
O32.44192.44191.7115
O42.44192.44191.7115

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 138.970 K1 O4 K2 138.970
O3 K1 O4 41.030 O3 K2 O4 41.030
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability