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

using model chemistry: CID/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 CID/daug-cc-pVDZ
 hartrees
Energy at 0K-151.193583
Energy at 298.15K-151.195948
HF Energy-150.804345
Nuclear repulsion energy37.242841
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 CID/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 3922 3922 19.81      
2 A 1491 1491 0.22      
3 A 1006 1006 0.53      
4 A 428 428 165.40      
5 B 3918 3918 64.93      
6 B 1399 1399 103.09      

Unscaled Zero Point Vibrational Energy (zpe) 6082.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6082.1 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 CID/daug-cc-pVDZ
ABC
10.29342 0.90259 0.87836

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.715 -0.060
O2 0.000 -0.715 -0.060
H3 0.769 0.902 0.484
H4 -0.769 -0.902 0.484

Atom - Atom Distances (Å)
  O1 O2 H3 H4
O11.43030.96031.8714
O21.43031.87140.9603
H30.96031.87142.3705
H41.87140.96032.3705

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 101.216 O2 O1 H3 101.216
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability