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

using model chemistry: MP2/6-31+G**

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 MP2/6-31+G**
 hartrees
Energy at 0K-174.834662
Energy at 298.15K-174.834267
HF Energy-174.439888
Nuclear repulsion energy46.124436
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 MP2/6-31+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 Σ 2155 2027 580.10      
2 Σ 956 899 0.02      
3 Π 489 460 60.65      
3 Π 446 419 88.18      

Unscaled Zero Point Vibrational Energy (zpe) 2022.6 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 1902.5 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 MP2/6-31+G**
B
0.31803

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.045
O2 0.000 0.000 -1.273
O3 0.000 0.000 1.301

Atom - Atom Distances (Å)
  B1 O2 O3
B11.22781.3459
O21.22782.5738
O31.34592.5738

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