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

using model chemistry: B2PLYP=FULL/6-31G

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/6-31G
 hartrees
Energy at 0K-2721.070207
Energy at 298.15K 
HF Energy-2720.929413
Nuclear repulsion energy174.794178
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/6-31G
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 651 651 0.03 831.56 0.40 0.57
2 A1 251 251 16.10 31.40 0.47 0.64
3 B2 618 618 170.29 2.88 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 759.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 759.5 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/6-31G
ABC
0.80446 0.22385 0.17512

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.301
O2 0.000 1.534 -0.658
O3 0.000 -1.534 -0.658

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.80961.8096
O21.80963.0686
O31.80963.0686

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 115.961
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability