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All results from a given calculation for B2H4 (Diborane(4) D2d)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-51.777354
Energy at 298.15K-51.779886
HF Energy-51.634481
Nuclear repulsion energy22.219791
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 MP2/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2666 2514 0.00      
2 A1 1268 1196 0.00      
3 A1 882 832 0.00      
4 B1 528 498 0.00      
5 B2 2647 2496 80.27      
6 B2 1208 1139 14.07      
7 E 2726 2571 85.90      
7 E 2726 2571 85.90      
8 E 1034 975 28.48      
8 E 1034 975 28.48      
9 E 454 428 4.43      
9 E 454 428 4.43      

Unscaled Zero Point Vibrational Energy (zpe) 8812.7 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 8310.3 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 MP2/6-31G*
ABC
4.04863 0.65361 0.65361

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.828
B2 0.000 0.000 -0.828
H3 0.000 1.018 1.460
H4 0.000 -1.018 1.460
H5 1.018 0.000 -1.460
H6 -1.018 0.000 -1.460

Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6
B11.65631.19771.19772.50412.5041
B21.65632.50412.50411.19771.1977
H31.19772.50412.03533.25503.2550
H41.19772.50412.03533.25503.2550
H52.50411.19773.25503.25502.0353
H62.50411.19773.25503.25502.0353

picture of Diborane(4) D2d state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 B2 H5 121.828 B1 B2 H6 121.828
B2 B1 H3 121.828 B2 B1 H4 121.828
H3 B1 H4 116.344 H5 B2 H6 116.344
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability