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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-226.191801
Energy at 298.15K-226.195159
HF Energy-225.590159
Nuclear repulsion energy79.404455
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 MP2/6-311G*
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 3760 3573 3.91      
2 A 1455 1383 31.17      
3 A 931 885 8.75      
4 A 562 534 53.67      
5 A 400 380 142.48      
6 B 3756 3569 41.11      
7 B 1460 1388 57.80      
8 B 849 807 63.15      
9 B 445 423 146.80      

Unscaled Zero Point Vibrational Energy (zpe) 6808.6 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 6470.2 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 MP2/6-311G*
ABC
1.72238 0.36491 0.31968

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.605
O2 0.000 1.126 -0.246
O3 0.000 -1.126 -0.246
H4 -0.947 1.160 -0.453
H5 0.947 -1.160 -0.453

Atom - Atom Distances (Å)
  O1 O2 O3 H4 H5
O11.41111.41111.83291.8329
O21.41112.25250.96972.4831
O31.41112.25252.48310.9697
H41.83290.96972.48312.9944
H51.83292.48310.96972.9944

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 99.000 O1 O3 H5 99.000
O2 O1 O3 105.906
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability