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

using model chemistry: MP4/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-151.282771
Energy at 298.15K 
HF Energy-150.772139
Nuclear repulsion energy35.456398
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/cc-pVTZ
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' 3728 3613 0.00      
2 A' 1619 1570 0.00      
3 A' 899 871 0.00      
4 A' 702 680 0.00      
5 A" 3831 3713 0.00      
6 A" 853 827 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 5815.8 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 5636.7 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 MP4/cc-pVTZ
ABC
9.63327 0.79727 0.77297

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.062 -0.665 0.000
O2 0.062 0.872 0.000
H3 -0.496 -0.828 0.774
H4 -0.496 -0.828 -0.774

Atom - Atom Distances (Å)
  O1 O2 H3 H4
O11.53760.96810.9681
O21.53761.94961.9496
H30.96811.94961.5479
H40.96811.94961.5479

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 99.662 O2 O1 H4 99.662
H3 O1 H4 106.159
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability