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

using model chemistry: MP3=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 MP3=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-151.381930
Energy at 298.15K-151.384264
HF Energy-150.841769
Nuclear repulsion energy37.333893
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 MP3=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 3898 3898 17.56      
2 A 1475 1475 0.29      
3 A 1002 1002 0.46      
4 A 404 404 164.94      
5 B 3899 3899 65.22      
6 B 1367 1367 107.18      

Unscaled Zero Point Vibrational Energy (zpe) 6022.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6022.3 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 MP3=FULL/daug-cc-pVTZ
ABC
10.34576 0.90732 0.88185

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/daug-cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.714 -0.060
O2 0.000 -0.714 -0.060
H3 0.771 0.897 0.477
H4 -0.771 -0.897 0.477

Atom - Atom Distances (Å)
  O1 O2 H3 H4
O11.42740.95741.8651
O21.42741.86510.9574
H30.95741.86512.3665
H41.86510.95742.3665

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 101.066 O2 O1 H3 101.066
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability