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

using model chemistry: QCISD(T)/6-31G*

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)/6-31G*
 hartrees
Energy at 0K-151.073853
Energy at 298.15K 
HF Energy-150.698031
Nuclear repulsion energy34.723443
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)/6-31G*
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' 3653 3504        
2 A' 1687 1618        
3 A' 881 846        
4 A' 643 617        
5 A" 3772 3619        
6 A" 836 802        

Unscaled Zero Point Vibrational Energy (zpe) 5736.2 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 5502.7 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 QCISD(T)/6-31G*
ABC
9.40706 0.75874 0.73642

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.063 -0.684 0.000
O2 0.063 0.894 0.000
H3 -0.503 -0.839 0.782
H4 -0.503 -0.839 -0.782

Atom - Atom Distances (Å)
  O1 O2 H3 H4
O11.57820.97790.9779
O21.57821.98391.9839
H30.97791.98391.5640
H40.97791.98391.5640

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 99.110 O2 O1 H4 99.110
H3 O1 H4 106.202
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability