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All results from a given calculation for B2O3 (diboron trioxide)

using model chemistry: CCSD/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/aug-cc-pVQZ
 hartrees
Energy at 0K-275.178657
Energy at 298.15K 
HF Energy-274.259450
Nuclear repulsion energy117.958900
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 CCSD/aug-cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at CCSD/aug-cc-pVQZ
ABC
2.09648 0.07847 0.07564

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.543
B2 0.000 1.239 0.072
B3 0.000 -1.239 0.072
O4 0.000 2.379 -0.317
O5 0.000 -2.379 -0.317

Atom - Atom Distances (Å)
  O1 B2 B3 O4 O5
O11.32591.32592.52952.5295
B21.32592.47831.20403.6388
B31.32592.47833.63881.2040
O42.52951.20403.63884.7577
O52.52953.63881.20404.7577

picture of diboron trioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 B2 O4 177.980 O1 B3 O5 177.980
B2 O1 B3 138.330
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability