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

using model chemistry: MP2/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/daug-cc-pVTZ
 hartrees
Energy at 0K-151.349361
Energy at 298.15K-151.351655
HF Energy-150.839180
Nuclear repulsion energy36.797545
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/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 3787 3787 17.32 99.52 0.08 0.15
2 A 1422 1422 0.26 6.20 0.23 0.38
3 A 928 928 0.44 7.73 0.12 0.22
4 A 384 384 163.22 0.93 0.74 0.85
5 B 3788 3788 62.80 21.87 0.75 0.86
6 B 1320 1320 112.16 0.69 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5815.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5815.0 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 MP2/daug-cc-pVTZ
ABC
10.02142 0.88117 0.85365

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.727 -0.059
O2 0.000 -0.727 -0.059
H3 0.792 0.888 0.471
H4 -0.792 -0.888 0.471

Atom - Atom Distances (Å)
  O1 O2 H3 H4
O11.45340.96691.8751
O21.45341.87510.9669
H30.96691.87512.3803
H41.87510.96692.3803

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 99.607 O2 O1 H3 99.607
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability