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

using model chemistry: MP4/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-151.290592
Energy at 298.15K 
HF Energy-150.780926
Nuclear repulsion energy35.485718
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/Def2TZVPP
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' 3721 3721 0.00      
2 A' 1616 1616 0.00      
3 A' 904 904 0.00      
4 A' 707 707 0.00      
5 A" 3825 3825 0.00      
6 A" 863 863 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 5817.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5817.4 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/Def2TZVPP
ABC
9.65429 0.79902 0.77430

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.062 -0.664 0.000
O2 0.062 0.872 0.000
H3 -0.494 -0.831 0.775
H4 -0.494 -0.831 -0.775

Atom - Atom Distances (Å)
  O1 O2 H3 H4
O11.53550.96780.9678
O21.53551.95141.9514
H30.96781.95141.5495
H40.96781.95141.5495

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 99.951 O2 O1 H4 99.951
H3 O1 H4 106.366
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability