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All results from a given calculation for OBrO (Bromine dioxide radical)

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at B2PLYP=FULLultrafine/6-31+G**
 hartrees
Energy at 0K-2721.385897
Energy at 298.15K 
HF Energy-2721.185498
Nuclear repulsion energy187.456971
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=FULLultrafine/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 791 791 4.09 0.00 0.33 0.50
2 A1 295 295 16.14 11139.18 0.34 0.51
3 B2 6519 6519 0.00 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3802.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3802.4 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=FULLultrafine/6-31+G**
ABC
0.94292 0.25574 0.20118

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.278
O2 0.000 1.435 -0.608
O3 0.000 -1.435 -0.608

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.68701.6870
O21.68702.8709
O31.68702.8709

picture of Bromine dioxide radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 Br1 O3 116.619
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability