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All results from a given calculation for BO2 (Boron dioxide)

using model chemistry: QCISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 2ΠG
Energy calculated at QCISD/6-31G*
 hartrees
Energy at 0K-174.847453
Energy at 298.15K-174.846822
HF Energy-174.429932
Nuclear repulsion energy46.521775
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 QCISD/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 Σg 1070 1019 0.00      
2 Σu 599 571 2235.06      
3 Πu 476 453 50.60      
3 Πu 400 380 59.83      

Unscaled Zero Point Vibrational Energy (zpe) 1272.5 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 1211.8 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 QCISD/6-31G*
B
0.32468

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
O2 0.000 0.000 1.274
O3 0.000 0.000 -1.274

Atom - Atom Distances (Å)
  B1 O2 O3
B11.27401.2740
O21.27402.5480
O31.27402.5480

picture of Boron dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 B1 O3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability