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

using model chemistry: MP3=FULL/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=FULL/6-31G*
 hartrees
Energy at 0K-226.093747
Energy at 298.15K-226.097065
HF Energy-225.528697
Nuclear repulsion energy79.104015
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=FULL/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 3743 3512 5.88      
2 A 1457 1367 36.91      
3 A 966 906 6.97      
4 A 557 523 41.05      
5 A 374 351 135.15      
6 B 3738 3508 58.30      
7 B 1465 1374 63.65      
8 B 912 855 39.13      
9 B 419 393 136.91      

Unscaled Zero Point Vibrational Energy (zpe) 6815.2 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 6394.7 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=FULL/6-31G*
ABC
1.67834 0.36518 0.31872

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.610
O2 0.000 1.123 -0.250
O3 0.000 -1.123 -0.250
H4 -0.958 1.154 -0.439
H5 0.958 -1.154 -0.439

Atom - Atom Distances (Å)
  O1 O2 O3 H4 H5
O11.41471.41471.82991.8299
O21.41472.24650.97702.4774
O31.41472.24652.47740.9770
H41.82990.97702.47742.9992
H51.82992.47740.97702.9992

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 98.167 O1 O3 H5 98.167
O2 O1 O3 105.125
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability