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

using model chemistry: CCSD=FULL/aug-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 CCSD=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-226.219105
Energy at 298.15K-226.222396
HF Energy-225.579323
Nuclear repulsion energy78.826533
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 CCSD=FULL/aug-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 3754 3754 3.62      
2 A 1410 1410 34.58      
3 A 914 914 3.66      
4 A 535 535 24.50      
5 A 368 368 117.89      
6 B 3751 3751 60.83      
7 B 1419 1419 47.70      
8 B 833 833 53.43      
9 B 426 426 104.56      

Unscaled Zero Point Vibrational Energy (zpe) 6705.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6705.6 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 CCSD=FULL/aug-cc-pVDZ
ABC
1.68330 0.36063 0.31555

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.611
O2 0.000 1.146 -0.246
O3 0.000 -1.146 -0.246
H4 -0.943 1.212 -0.472
H5 0.943 -1.212 -0.472

Atom - Atom Distances (Å)
  O1 O2 O3 H4 H5
O11.43111.43111.87911.8791
O21.43112.29140.97142.5494
O31.43112.29142.54940.9714
H41.87910.97142.54943.0712
H51.87912.54940.97143.0712

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 101.185 O1 O3 H5 101.185
O2 O1 O3 106.375
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability