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All results from a given calculation for H2O2 (Hydrogen peroxide)

using model chemistry: CCSD(T)=FULL/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CCSD(T)=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-151.406379
Energy at 298.15K-151.408660
HF Energy-150.839440
Nuclear repulsion energy36.799040
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)=FULL/daug-cc-pVTZ
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 3799 3799        
2 A 1424 1424        
3 A 905 905        
4 A 377 377        
5 B 3800 3800        
6 B 1312 1312        

Unscaled Zero Point Vibrational Energy (zpe) 5808.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5808.9 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)=FULL/daug-cc-pVTZ
ABC
10.11194 0.87866 0.85264

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/daug-cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.727 -0.059
O2 0.000 -0.727 -0.059
H3 0.785 0.894 0.475
H4 -0.785 -0.894 0.475

Atom - Atom Distances (Å)
  O1 O2 H3 H4
O11.45450.96381.8788
O21.45451.87880.9638
H30.96381.87882.3794
H41.87880.96382.3794

picture of Hydrogen peroxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 O2 H4 99.977 O2 O1 H3 99.977
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability