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

using model chemistry: ROMP2/6-31G

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 ROMP2/6-31G
 hartrees
Energy at 0K-50.481232
Energy at 298.15K-50.480285
HF Energy-50.400200
Nuclear repulsion energy15.231205
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 ROMP2/6-31G
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 2859 2859 0.00      
2 Σg 1268 1268 0.00      
3 Σu 2817 2817 0.00      
4 Πg 139 139 0.00      
4 Πg 139 139 0.00      
5 Πu 590 590 0.00      
5 Πu 590 590 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4199.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4199.9 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 ROMP2/6-31G
B
0.82383

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.764
B2 0.000 0.000 -0.764
H3 0.000 0.000 1.944
H4 0.000 0.000 -1.944

Atom - Atom Distances (Å)
  B1 B2 H3 H4
B11.52741.18082.7081
B21.52742.70811.1808
H31.18082.70813.8889
H42.70811.18083.8889

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 ROMP2/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.101      
2 B -0.101      
3 H 0.101      
4 H 0.101      


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> 21.892
(<r2>)1/2 4.679