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: MP4/6-311G**

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 MP4/6-311G**
 hartrees
Energy at 0K-50.600223
Energy at 298.15K-50.600195
HF Energy-50.433604
Nuclear repulsion energy15.313762
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 MP4/6-311G**
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 2837 2751 0.00      
2 Σg 1254 1216 0.00      
3 Σu 2797 2712 0.00      
4 Πg 510 495 0.00      
4 Πg 510 495 0.00      
5 Πu 629 610 0.00      
5 Πu 629 610 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4582.6 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 4443.8 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 MP4/6-311G**
B
0.83357

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.759
B2 0.000 0.000 -0.759
H3 0.000 0.000 1.936
H4 0.000 0.000 -1.936

Atom - Atom Distances (Å)
  B1 B2 H3 H4
B11.51721.17722.6943
B21.51722.69431.1772
H31.17722.69433.8715
H42.69431.17723.8715

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