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All results from a given calculation for HOBr (Hypobromous acid)

using model chemistry: QCISD(T)/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)/TZVP
 hartrees
Energy at 0K-2648.276499
Energy at 298.15K-2648.280428
HF Energy-2647.819734
Nuclear repulsion energy91.905589
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 QCISD(T)/TZVP
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' 3800 3660        
2 A' 1158 1116        
3 A' 589 568        

Unscaled Zero Point Vibrational Energy (zpe) 2773.6 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 2671.5 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 QCISD(T)/TZVP
ABC
20.11181 0.34091 0.33523

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.926 1.680 0.000
O2 0.022 1.480 0.000
Br3 0.022 -0.386 0.000

Atom - Atom Distances (Å)
  H1 O2 Br3
H10.96802.2732
O20.96801.8665
Br32.27321.8665

picture of Hypobromous acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 O2 Br3 101.921
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability