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All results from a given calculation for HBBH (Diborane(2))

using model chemistry: ROMP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 3ΣG
Energy calculated at ROMP2/6-31+G**
 hartrees
Energy at 0K-50.554181
Energy at 298.15K-50.553843
HF Energy-50.421982
Nuclear repulsion energy15.367715
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 ROMP2/6-31+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 Σg 2916 2916 0.00      
2 Σg 1286 1286 0.00      
3 Σu 2876 2876 0.00      
4 Πg 357 357 0.00      
4 Πg 357 357 0.00      
5 Πu 604 604 0.00      
5 Πu 604 604 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4499.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4499.0 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 ROMP2/6-31+G**
B
0.83882

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31+G**

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.757
B2 0.000 0.000 -0.757
H3 0.000 0.000 1.928
H4 0.000 0.000 -1.928

Atom - Atom Distances (Å)
  B1 B2 H3 H4
B11.51341.17082.6842
B21.51342.68421.1708
H31.17082.68423.8550
H42.68421.17083.8550

picture of Diborane(2) state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 B2 H4 180.000 B2 B1 H3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.039      
2 B -0.039      
3 H 0.039      
4 H 0.039      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 21.853
(<r2>)1/2 4.675