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

using model chemistry: MP2/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/Def2TZVPP
 hartrees
Energy at 0K-226.376957
Energy at 298.15K-226.380228
HF Energy-225.643856
Nuclear repulsion energy79.162115
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 MP2/Def2TZVPP
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 3765 3583 5.32      
2 A 1397 1329 35.95      
3 A 919 874 6.54      
4 A 541 515 29.19      
5 A 364 347 118.46      
6 B 3762 3579 73.12      
7 B 1401 1333 55.22      
8 B 836 796 69.68      
9 B 413 393 113.85      

Unscaled Zero Point Vibrational Energy (zpe) 6699.3 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 6374.4 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 MP2/Def2TZVPP
ABC
1.70908 0.36260 0.31773

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.604
O2 0.000 1.129 -0.248
O3 0.000 -1.129 -0.248
H4 -0.953 1.173 -0.429
H5 0.953 -1.173 -0.429

Atom - Atom Distances (Å)
  O1 O2 O3 H4 H5
O11.41461.41461.83061.8306
O21.41462.25770.97062.4979
O31.41462.25772.49790.9706
H41.83060.97062.49793.0224
H51.83062.49790.97063.0224

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 98.539 O1 O3 H5 98.539
O2 O1 O3 105.877
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability