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All results from a given calculation for H2OO (water oxide)

using model chemistry: MP4=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4=FULL/3-21G
 hartrees
Energy at 0K-150.136063
Energy at 298.15K 
HF Energy-149.894785
Nuclear repulsion energy33.746415
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 MP4=FULL/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3468 3394 0.00      
2 A' 1671 1636 0.00      
3 A' 825 808 0.00      
4 A' 683 668 0.00      
5 A" 3605 3529 0.00      
6 A" 765 748 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 5508.1 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 5391.3 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 MP4=FULL/3-21G
ABC
9.11236 0.71103 0.68872

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.062 -0.707 0.000
O2 0.062 0.925 0.000
H3 -0.495 -0.870 0.806
H4 -0.495 -0.870 -0.806

Atom - Atom Distances (Å)
  O1 O2 H3 H4
O11.63220.99300.9930
O21.63222.04442.0444
H30.99302.04441.6117
H40.99302.04441.6117

picture of water oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 H3 99.400 O2 O1 H4 99.400
H3 O1 H4 108.497
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability