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

using model chemistry: CCSD(T)/6-311+G(3df,2p)

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)/6-311+G(3df,2p)
 hartrees
Energy at 0K-1349.049550
Energy at 298.15K 
HF Energy-1348.005239
Nuclear repulsion energy201.114206
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)/6-311+G(3df,2p)
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 669 660        
2 Ag 259 255        
3 B1u 457 451        
4 B2u 188 186        
5 B3g 434 428        
6 B3u 51 50        

Unscaled Zero Point Vibrational Energy (zpe) 1028.7 cm-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 1015.2 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)/6-311+G(3df,2p)
ABC
0.85530 0.04383 0.04169

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311+G(3df,2p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 2.222
K2 0.000 0.000 -2.222
O3 0.000 0.785 0.000
O4 0.000 -0.785 0.000

Atom - Atom Distances (Å)
  K1 K2 O3 O4
K14.44322.35622.3562
K24.44322.35622.3562
O32.35622.35621.5699
O42.35622.35621.5699

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 141.082 K1 O4 K2 141.082
O3 K1 O4 38.918 O3 K2 O4 38.918
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability