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

using model chemistry: CCSD=FULL/aug-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/aug-cc-pVTZ
 hartrees
Energy at 0K-226.439703
Energy at 298.15K-226.443024
HF Energy-225.639228
Nuclear repulsion energy79.798627
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-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 3804 3618 4.19      
2 A 1425 1355 34.19      
3 A 963 916 3.67      
4 A 553 526 24.79      
5 A 364 346 121.26      
6 B 3801 3614 69.33      
7 B 1434 1363 48.55      
8 B 902 858 54.41      
9 B 419 399 105.85      

Unscaled Zero Point Vibrational Energy (zpe) 6831.5 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 6496.8 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-pVTZ
ABC
1.74799 0.36786 0.32290

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-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 -0.933 1.208 -0.471
H5 0.933 -1.208 -0.471

Atom - Atom Distances (Å)
  O1 O2 O3 H4 H5
O11.41061.41061.86371.8637
O21.41062.26780.96362.5313
O31.41062.26782.53130.9636
H41.86370.96362.53133.0523
H51.86372.53130.96363.0523

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 101.779 O1 O3 H5 101.779
O2 O1 O3 106.994
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability