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/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 MP2=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-151.379909
Energy at 298.15K-151.382208
HF Energy-150.839853
Nuclear repulsion energy36.923977
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/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 3808 3808 17.91 98.67 0.08 0.15
2 A 1424 1424 0.27 6.12 0.23 0.37
3 A 932 932 0.47 7.80 0.13 0.23
4 A 389 389 162.94 0.90 0.74 0.85
5 B 3810 3810 63.19 21.90 0.75 0.86
6 B 1315 1315 111.52 0.69 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5838.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5838.4 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/daug-cc-pVTZ
ABC
10.08907 0.88708 0.86024

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.724 -0.059
O2 0.000 -0.724 -0.059
H3 0.787 0.888 0.474
H4 -0.787 -0.888 0.474

Atom - Atom Distances (Å)
  O1 O2 H3 H4
O11.44770.96421.8708
O21.44771.87080.9642
H30.96421.87082.3720
H41.87080.96422.3720

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 99.782 O2 O1 H3 99.782
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability