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

using model chemistry: CCSD=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-226.414109
Energy at 298.15K-226.417441
HF Energy-225.634983
Nuclear repulsion energy79.831839
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/cc-pVTZ
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 3824 3625 4.78      
2 A 1436 1362 34.02      
3 A 967 917 4.38      
4 A 558 529 28.14      
5 A 365 346 121.61      
6 B 3819 3620 66.39      
7 B 1445 1370 50.46      
8 B 912 864 50.59      
9 B 421 399 108.21      

Unscaled Zero Point Vibrational Energy (zpe) 6873.0 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 6516.3 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/cc-pVTZ
ABC
1.74567 0.36841 0.32321

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.599
O2 0.000 1.134 -0.240
O3 0.000 -1.134 -0.240
H4 -0.931 1.197 -0.477
H5 0.931 -1.197 -0.477

Atom - Atom Distances (Å)
  O1 O2 O3 H4 H5
O11.41071.41071.85931.8593
O21.41072.26760.96292.5207
O31.41072.26762.52070.9629
H41.85930.96292.52073.0324
H51.85932.52070.96293.0324

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 101.467 O1 O3 H5 101.467
O2 O1 O3 106.978
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability