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 BO2 (Boron dioxide)

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-174.874905
Energy at 298.15K-174.874521
HF Energy-174.455345
Nuclear repulsion energy45.982030
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/aug-cc-pVDZ
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 2134 2047 639.51      
2 Σ 928 890 0.01      
3 Π 498 478 53.02      
3 Π 451 432 79.38      

Unscaled Zero Point Vibrational Energy (zpe) 2005.6 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1923.3 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/aug-cc-pVDZ
B
0.31598

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.047
O2 0.000 0.000 -1.276
O3 0.000 0.000 1.306

Atom - Atom Distances (Å)
  B1 O2 O3
B11.22941.3527
O21.22942.5821
O31.35272.5821

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability