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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-1348.618664
Energy at 298.15K 
HF Energy-1347.884982
Nuclear repulsion energy203.188262
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=FULL/6-31G(2df,p)
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 724 681 0.00      
2 Ag 278 262 0.00      
3 B1u 487 459 217.40      
4 B2u 206 194 92.86      
5 B3g 466 439 0.00      
6 B3u 45 42 84.62      

Unscaled Zero Point Vibrational Energy (zpe) 1102.4 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 1038.0 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=FULL/6-31G(2df,p)
ABC
0.86073 0.04488 0.04265

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 2.195
K2 0.000 0.000 -2.195
O3 0.000 0.782 0.000
O4 0.000 -0.782 0.000

Atom - Atom Distances (Å)
  K1 K2 O3 O4
K14.39102.33082.3308
K24.39102.33082.3308
O32.33082.33081.5649
O42.33082.33081.5649

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 140.769 K1 O4 K2 140.769
O3 K1 O4 39.231 O3 K2 O4 39.231
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability