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 OBrO (Bromine dioxide radical)

using model chemistry: B2PLYP=FULL/STO-3G

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=FULL/STO-3G
 hartrees
Energy at 0K-2693.580701
Energy at 298.15K 
HF Energy-2693.528482
Nuclear repulsion energy170.711244
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/STO-3G
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 681 681 10.83 72.74 0.26 0.42
2 A1 222 222 4.03 5.91 0.69 0.82
3 B2 418 418 80.81 2.44 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 660.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 660.5 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 B2PLYP=FULL/STO-3G
ABC
0.56539 0.24442 0.17065

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.359
O2 0.000 1.468 -0.785
O3 0.000 -1.468 -0.785

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.86171.8617
O21.86172.9367
O31.86172.9367

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 104.131
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability