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All results from a given calculation for H2O3 (Hydrogen trioxide)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-226.087138
Energy at 298.15K-226.090451
HF Energy-225.528613
Nuclear repulsion energy79.076334
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 MP3/6-31G*
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 3744 3514 5.90      
2 A 1456 1366 36.86      
3 A 966 907 6.98      
4 A 556 522 40.63      
5 A 372 349 135.37      
6 B 3739 3510 58.12      
7 B 1463 1373 63.61      
8 B 912 856 39.07      
9 B 417 391 136.95      

Unscaled Zero Point Vibrational Energy (zpe) 6812.1 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 6393.8 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 MP3/6-31G*
ABC
1.67723 0.36490 0.31846

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.613
O2 0.000 1.141 -0.243
O3 0.000 -1.141 -0.243
H4 -0.938 1.180 -0.507
H5 0.938 -1.180 -0.507

Atom - Atom Distances (Å)
  O1 O2 O3 H4 H5
O11.42601.42601.87811.8781
O21.42602.28120.97532.5173
O31.42602.28122.51730.9753
H41.87810.97532.51733.0155
H51.87812.51730.97533.0155

picture of Hydrogen trioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 O2 H4 101.251 O1 O3 H5 101.251
O2 O1 O3 106.234
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability