return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2=FULL/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2=FULL/cc-pCVDZ
 hartrees
Energy at 0K-151.250469
Energy at 298.15K-151.252723
HF Energy-150.783825
Nuclear repulsion energy36.743399
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 MP2=FULL/cc-pCVDZ
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 3812 3639 13.85      
2 A 1443 1378 0.11      
3 A 922 880 1.29      
4 A 339 324 192.49      
5 B 3809 3636 57.41      
6 B 1307 1248 114.31      

Unscaled Zero Point Vibrational Energy (zpe) 5816.1 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 5552.6 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 MP2=FULL/cc-pCVDZ
ABC
9.91545 0.88355 0.84864

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pCVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.728 -0.055
O2 0.000 -0.728 -0.055
H3 0.823 0.876 0.437
H4 -0.823 -0.876 0.437

Atom - Atom Distances (Å)
  O1 O2 H3 H4
O11.45590.96981.8689
O21.45591.86890.9698
H30.96981.86892.4045
H41.86890.96982.4045

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 98.809 O2 O1 H3 98.809
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability