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

using model chemistry: MP4=FULL/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 MP4=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-151.251563
Energy at 298.15K-151.253844
HF Energy-150.799493
Nuclear repulsion energy36.272227
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 MP4=FULL/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 3741 3741        
2 A 1392 1392        
3 A 839 839        
4 A 391 391        
5 B 3741 3741        
6 B 1300 1300        

Unscaled Zero Point Vibrational Energy (zpe) 5702.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5702.0 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 MP4=FULL/daug-cc-pVDZ
ABC
9.88835 0.85024 0.82611

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/daug-cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.740 -0.061
O2 0.000 -0.740 -0.061
H3 0.789 0.898 0.484
H4 -0.789 -0.898 0.484

Atom - Atom Distances (Å)
  O1 O2 H3 H4
O11.48030.97181.8982
O21.48031.89820.9718
H30.97181.89822.3909
H41.89820.97182.3909

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 99.343 O2 O1 H3 99.343
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability