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

using model chemistry: B2PLYP=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULL/6-311G**
 hartrees
Energy at 0K-2649.532166
Energy at 298.15K-2649.536106
HF Energy-2649.300606
Nuclear repulsion energy91.848518
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 B2PLYP=FULL/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' 3813 3813 76.54      
2 A' 1171 1171 40.31      
3 A' 606 606 3.88      

Unscaled Zero Point Vibrational Energy (zpe) 2795.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2795.1 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 B2PLYP=FULL/6-311G**
ABC
20.20737 0.34035 0.33471

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.923 1.680 0.000
O2 0.021 1.481 0.000
Br3 0.021 -0.387 0.000

Atom - Atom Distances (Å)
  H1 O2 Br3
H10.96562.2728
O20.96561.8681
Br32.27281.8681

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 101.894
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability