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

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-151.174748
Energy at 298.15K 
HF Energy-150.754019
Nuclear repulsion energy35.179311
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 MP4/6-311G**
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' 3779 3664 0.00      
2 A' 1598 1550 0.00      
3 A' 877 850 0.00      
4 A' 660 640 0.00      
5 A" 3877 3760 0.00      
6 A" 826 801 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 5808.6 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 5632.6 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 MP4/6-311G**
ABC
9.83913 0.77880 0.75539

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.061 -0.667 0.000
O2 0.061 0.885 0.000
H3 -0.488 -0.869 0.769
H4 -0.488 -0.869 -0.769

Atom - Atom Distances (Å)
  O1 O2 H3 H4
O11.55180.96630.9663
O21.55181.99241.9924
H30.96631.99241.5380
H40.96631.99241.5380

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 102.079 O2 O1 H4 102.079
H3 O1 H4 105.461
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability