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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-51.441413
Energy at 298.15K-51.443999
HF Energy-51.339554
Nuclear repulsion energy22.158837
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 MP2/3-21G*
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 2633 2505 0.00      
2 A1 1258 1197 0.00      
3 A1 885 842 0.00      
4 B1 553 526 0.00      
5 B2 2615 2487 69.93      
6 B2 1215 1156 10.35      
7 E 2691 2560 69.47      
7 E 2691 2560 69.47      
8 E 1032 982 31.81      
8 E 1032 982 31.81      
9 E 470 447 2.34      
9 E 470 447 2.34      

Unscaled Zero Point Vibrational Energy (zpe) 8772.4 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 8345.2 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 MP2/3-21G*
ABC
4.01163 0.65151 0.65151

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

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 1.021 1.466
H4 0.000 -1.021 1.466
H5 1.021 0.000 -1.466
H6 -1.021 0.000 -1.466

Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6
B11.65701.20351.20352.51112.5111
B21.65702.51112.51111.20351.2035
H31.20352.51112.04203.26773.2677
H41.20352.51112.04203.26773.2677
H52.51111.20353.26773.26772.0420
H62.51111.20353.26773.26772.0420

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 121.969 B1 B2 H6 121.969
B2 B1 H3 121.969 B2 B1 H4 121.969
H3 B1 H4 116.062 H5 B2 H6 116.062
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability