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: CISD/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 CISD/daug-cc-pVDZ
 hartrees
Energy at 0K-151.196397
Energy at 298.15K-151.198756
HF Energy-150.804066
Nuclear repulsion energy37.160264
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 CISD/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 3911 3911 18.89      
2 A 1484 1484 0.23      
3 A 990 990 0.54      
4 A 426 426 164.18      
5 B 3906 3906 62.90      
6 B 1390 1390 99.50      

Unscaled Zero Point Vibrational Energy (zpe) 6053.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6053.8 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 CISD/daug-cc-pVDZ
ABC
10.26411 0.89791 0.87369

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.717 -0.060
O2 0.000 -0.717 -0.060
H3 0.771 0.901 0.483
H4 -0.771 -0.901 0.483

Atom - Atom Distances (Å)
  O1 O2 H3 H4
O11.43460.96101.8735
O21.43461.87350.9610
H30.96101.87352.3718
H41.87350.96102.3718

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 101.050 O2 O1 H3 101.050
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability