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

using model chemistry: CCSD(T)/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 CCSD(T)/6-311G**
 hartrees
Energy at 0K-151.174922
Energy at 298.15K 
HF Energy-150.754311
Nuclear repulsion energy35.016525
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 CCSD(T)/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' 3789 3655        
2 A' 1604 1547        
3 A' 853 823        
4 A' 623 601        
5 A" 3883 3746        
6 A" 801 773        

Unscaled Zero Point Vibrational Energy (zpe) 5776.7 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 5572.8 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 CCSD(T)/6-311G**
ABC
9.86204 0.76854 0.74577

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.061 -0.672 0.000
O2 0.061 0.891 0.000
H3 -0.487 -0.875 0.768
H4 -0.487 -0.875 -0.768

Atom - Atom Distances (Å)
  O1 O2 H3 H4
O11.56250.96550.9655
O21.56252.00252.0025
H30.96552.00251.5364
H40.96552.00251.5364

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 102.175 O2 O1 H4 102.175
H3 O1 H4 105.424
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability