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All results from a given calculation for B2O2 (Diboron dioxide)

using model chemistry: MP2/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at MP2/cc-pVTZ
 hartrees
Energy at 0K-199.898508
Energy at 298.15K-199.897535
HF Energy-199.251882
Nuclear repulsion energy 
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/cc-pVTZ
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 2052 1948 0.00      
2 Σg 614 583 0.00      
3 Σu 1881 1786 50.85      
4 Πg 475 451 0.00      
4 Πg 475 451 0.00      
5 Πu 207 196 47.60      
5 Πu 207 196 47.60      

Unscaled Zero Point Vibrational Energy (zpe) 2955.0 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 2805.8 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 MP2/cc-pVTZ
B
0.11446

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.820
B2 0.000 0.000 -0.820
O3 0.000 0.000 2.035
O4 0.000 0.000 -2.035

Atom - Atom Distances (Å)
  B1 B2 O3 O4
B11.64101.21442.8554
B21.64102.85541.2144
O31.21442.85544.0698
O42.85541.21444.0698

picture of Diboron dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 B2 O4 180.000 B2 B1 O3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability