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

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at G2
 hartrees
Energy at 0K-51.881263
Energy at 298.15K-51.876462
HF Energy-51.634705
Nuclear repulsion energy22.105161
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 HF/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 2708 2551 0.00      
2 A1 1329 1252 0.00      
3 A1 871 821 0.00      
4 B1 482 454 0.00      
5 B2 2682 2527 136.60      
6 B2 1270 1196 41.59      
7 E 2751 2592 141.38      
7 E 2751 2592 141.38      
8 E 1072 1010 38.54      
8 E 1072 1010 38.54      
9 E 502 473 11.32      
9 E 502 473 11.32      

Unscaled Zero Point Vibrational Energy (zpe) 8994.4 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 8474.5 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=FULL/6-31G*
ABC
4.05209 0.65558 0.65558

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

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.826
B2 0.000 0.000 -0.826
H3 0.000 1.016 1.460
H4 0.000 -1.016 1.460
H5 1.016 0.000 -1.460
H6 -1.016 0.000 -1.460

Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6
B11.65291.19741.19742.50212.5021
B21.65292.50212.50211.19741.1974
H31.19742.50212.03173.25473.2547
H41.19742.50212.03173.25473.2547
H52.50211.19743.25473.25472.0317
H62.50211.19743.25473.25472.0317

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 121.811 B1 B2 H6 121.811
B2 B1 H3 121.811 B2 B1 H4 121.811
H3 B1 H4 116.379 H5 B2 H6 116.379
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability