return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/TZVP
 hartrees
Energy at 0K-2649.517573
Energy at 298.15K-2649.521518
HF Energy-2649.350477
Nuclear repulsion energy92.254053
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/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' 3784 3610 81.04      
2 A' 1160 1107 38.53      
3 A' 615 587 8.01      

Unscaled Zero Point Vibrational Energy (zpe) 2779.7 cm-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 2652.4 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/TZVP
ABC
20.26091 0.34365 0.33792

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.923 1.686 0.000
O2 0.021 1.473 0.000
Br3 0.021 -0.385 0.000

Atom - Atom Distances (Å)
  H1 O2 Br3
H10.96792.2761
O20.96791.8581
Br32.27611.8581

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 102.714
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability