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

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pCVDZ
 hartrees
Energy at 0K-151.200097
Energy at 298.15K-151.202324
HF Energy-150.782710
Nuclear repulsion energy36.478260
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 CCSD(T)/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 3784 3674        
2 A 1432 1391        
3 A 862 837        
4 A 329 319        
5 B 3782 3672        
6 B 1295 1258        

Unscaled Zero Point Vibrational Energy (zpe) 5742.7 cm-1
Scaled (by 0.9709) Zero Point Vibrational Energy (zpe) 5575.5 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 CCSD(T)/cc-pCVDZ
ABC
9.88754 0.86719 0.83389

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pCVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.735 -0.055
O2 0.000 -0.735 -0.055
H3 0.822 0.884 0.440
H4 -0.822 -0.884 0.440

Atom - Atom Distances (Å)
  O1 O2 H3 H4
O11.46980.97111.8820
O21.46981.88200.9711
H30.97111.88202.4146
H41.88200.97112.4146

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 98.835 O2 O1 H3 98.835
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability