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: MP3=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 MP3=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-151.229995
Energy at 298.15K-151.232340
HF Energy-150.802992
Nuclear repulsion energy36.900759
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-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 3850 3850 16.08      
2 A 1457 1457 0.20      
3 A 951 951 0.43      
4 A 422 422 159.17      
5 B 3848 3848 57.56      
6 B 1368 1368 104.61      

Unscaled Zero Point Vibrational Energy (zpe) 5948.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5948.3 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-pVDZ
ABC
10.14389 0.88383 0.86039

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.724 -0.061
O2 0.000 -0.724 -0.061
H3 0.773 0.902 0.488
H4 -0.773 -0.902 0.488

Atom - Atom Distances (Å)
  O1 O2 H3 H4
O11.44710.96481.8818
O21.44711.88180.9648
H30.96481.88182.3760
H41.88180.96482.3760

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 100.655 O2 O1 H3 100.655
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability