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 B2O2 (Diboron dioxide)

using model chemistry: MP2/6-311G*

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 MP2/6-311G*
 hartrees
Energy at 0K-199.791835
Energy at 298.15K-199.790951
HF Energy-199.232434
Nuclear repulsion energy66.234627
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 MP2/6-311G*
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 2069 1966 0.00      
2 Σg 620 589 0.00      
3 Σu 1893 1799 43.00      
4 Πg 511 486 0.00      
4 Πg 511 486 0.00      
5 Πu 221 210 39.31      
5 Πu 221 210 39.31      

Unscaled Zero Point Vibrational Energy (zpe) 3022.7 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 2872.4 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 MP2/6-311G*
B
0.11510

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.767
B2 0.000 0.000 -0.767
O3 0.000 0.000 2.008
O4 0.000 0.000 -2.008

Atom - Atom Distances (Å)
  B1 B2 O3 O4
B11.53461.24052.7752
B21.53462.77521.2405
O31.24052.77524.0157
O42.77521.24054.0157

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability