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

using model chemistry: QCISD/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at QCISD/daug-cc-pVDZ
 hartrees
Energy at 0K-151.233390
Energy at 298.15K-151.235716
HF Energy-150.801654
Nuclear repulsion energy36.636916
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/daug-cc-pVDZ
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 3783 3783 12.35      
2 A 1432 1432 0.26      
3 A 907 907 0.46      
4 A 414 414 154.88      
5 B 3782 3782 46.34      
6 B 1340 1340 94.90      

Unscaled Zero Point Vibrational Energy (zpe) 5828.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5828.4 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 QCISD/daug-cc-pVDZ
ABC
10.01838 0.87035 0.84659

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/daug-cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.730 -0.061
O2 0.000 -0.730 -0.061
H3 0.780 0.902 0.487
H4 -0.780 -0.902 0.487

Atom - Atom Distances (Å)
  O1 O2 H3 H4
O11.45990.96911.8903
O21.45991.89030.9691
H30.96911.89032.3857
H41.89030.96912.3857

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 100.234 O2 O1 H3 100.234
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability