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

using model chemistry: QCISD(T)/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)/cc-pVDZ
 hartrees
Energy at 0K-151.115611
Energy at 298.15K 
HF Energy-150.721643
Nuclear repulsion energy34.565674
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)/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3761 3584        
2 A' 1646 1569        
3 A' 795 758        
4 A' 596 568        
5 A" 3864 3682        
6 A" 763 727        

Unscaled Zero Point Vibrational Energy (zpe) 5712.2 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 5444.3 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 QCISD(T)/cc-pVDZ
ABC
9.52510 0.74463 0.72527

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.064 -0.692 0.000
O2 0.064 0.902 0.000
H3 -0.513 -0.839 0.767
H4 -0.513 -0.839 -0.767

Atom - Atom Distances (Å)
  O1 O2 H3 H4
O11.59390.97160.9716
O21.59391.98811.9881
H30.97161.98811.5349
H40.97161.98811.5349

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 98.690 O2 O1 H4 98.690
H3 O1 H4 104.337
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability