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

using model chemistry: QCISD(T)/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 QCISD(T)/daug-cc-pVTZ
 hartrees
Energy at 0K-151.376265
Energy at 298.15K-151.378541
HF Energy-150.838593
Nuclear repulsion energy36.645893
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)/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 3773 3773        
2 A 1420 1420        
3 A 898 898        
4 A 374 374        
5 B 3773 3773        
6 B 1315 1315        

Unscaled Zero Point Vibrational Energy (zpe) 5776.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5776.7 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)/daug-cc-pVTZ
ABC
10.03710 0.87116 0.84483

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.731 -0.059
O2 0.000 -0.731 -0.059
H3 0.790 0.896 0.474
H4 -0.790 -0.896 0.474

Atom - Atom Distances (Å)
  O1 O2 H3 H4
O11.46140.96681.8848
O21.46141.88480.9668
H30.96681.88482.3883
H41.88480.96682.3883

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 99.826 O2 O1 H3 99.826
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability