return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD(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 CCSD(T)/6-31G**
 hartrees
Energy at 0K-151.095324
Energy at 298.15K 
HF Energy-150.710672
Nuclear repulsion energy34.807731
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)/6-31G**
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' 3786 3591        
2 A' 1646 1561        
3 A' 840 796        
4 A' 627 594        
5 A" 3907 3705        
6 A" 787 746        

Unscaled Zero Point Vibrational Energy (zpe) 5795.8 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 5497.3 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)/6-31G**
ABC
9.56909 0.75865 0.73667

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.062 -0.685 0.000
O2 0.062 0.894 0.000
H3 -0.499 -0.835 0.776
H4 -0.499 -0.835 -0.776

Atom - Atom Distances (Å)
  O1 O2 H3 H4
O11.57950.96880.9688
O21.57951.97631.9763
H30.96881.97631.5511
H40.96881.97631.5511

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 98.880 O2 O1 H4 98.880
H3 O1 H4 106.364
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability