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

using model chemistry: ROMP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-50.552120
Energy at 298.15K-50.552165
HF Energy-50.422520
Nuclear repulsion energy15.181975
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/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 Σg 2861 2861 0.00      
2 Σg 1270 1270 0.00      
3 Σu 2818 2818 0.00      
4 Πg 558 558 0.00      
4 Πg 558 558 0.00      
5 Πu 634 634 0.00      
5 Πu 634 634 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4666.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4666.8 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 ROMP2/cc-pVDZ
B
0.81919

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/cc-pVDZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.765
B2 0.000 0.000 -0.765
H3 0.000 0.000 1.952
H4 0.000 0.000 -1.952

Atom - Atom Distances (Å)
  B1 B2 H3 H4
B11.53061.18702.7176
B21.53062.71761.1870
H31.18702.71763.9046
H42.71761.18703.9046

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/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.004      
2 B 0.004      
3 H -0.004      
4 H -0.004      


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> 22.136
(<r2>)1/2 4.705