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 HBBH (Diborane(2))

using model chemistry: ROMP2/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-50.598045
Energy at 298.15K-50.598104
HF Energy-50.435767
Nuclear repulsion energy15.389261
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/daug-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 2872 2872 0.00      
2 Σg 1275 1275 0.00      
3 Σu 2831 2831 0.00      
4 Πg 574 574 0.00      
4 Πg 574 574 0.00      
5 Πu 633 633 0.00      
5 Πu 633 633 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4695.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4695.4 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 ROMP2/daug-cc-pVTZ
B
0.84186

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.755
B2 0.000 0.000 -0.755
H3 0.000 0.000 1.926
H4 0.000 0.000 -1.926

Atom - Atom Distances (Å)
  B1 B2 H3 H4
B11.50961.17162.6812
B21.50962.68121.1716
H31.17162.68123.8527
H42.68121.17163.8527

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/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.195      
2 B 0.195      
3 H -0.195      
4 H -0.195      


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> 21.718
(<r2>)1/2 4.660