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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-51.792730
Energy at 298.15K-51.795209
HF Energy-51.641085
Nuclear repulsion energy22.202609
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 MP2/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2602 2473 0.00      
2 A1 1230 1169 0.00      
3 A1 861 818 0.00      
4 B1 529 503 0.00      
5 B2 2583 2455 75.58      
6 B2 1168 1110 9.75      
7 E 2663 2530 89.07      
7 E 2663 2530 89.07      
8 E 1014 963 24.18      
8 E 1014 963 24.18      
9 E 428 406 4.64      
9 E 428 406 4.64      

Unscaled Zero Point Vibrational Energy (zpe) 8591.1 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 8164.1 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 MP2/6-311G*
ABC
4.02045 0.65370 0.65370

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

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 1.020 1.460
H4 0.000 -1.020 1.460
H5 1.020 0.000 -1.460
H6 -1.020 0.000 -1.460

Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6
B11.65611.19991.19992.50522.5052
B21.65612.50522.50521.19991.1999
H31.19992.50522.03973.25703.2570
H41.19992.50522.03973.25703.2570
H52.50521.19993.25703.25702.0397
H62.50521.19993.25703.25702.0397

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 121.790 B1 B2 H6 121.790
B2 B1 H3 121.790 B2 B1 H4 121.790
H3 B1 H4 116.420 H5 B2 H6 116.420
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability