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

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-51.840933
Energy at 298.15K-51.843479
HF Energy-51.638412
Nuclear repulsion energy22.255913
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 QCISD/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 2652 2497 0.00      
2 A1 1273 1198 0.00      
3 A1 880 829 0.00      
4 B1 515 484 0.00      
5 B2 2632 2478 87.08      
6 B2 1212 1141 20.30      
7 E 2709 2550 94.21      
7 E 2709 2550 94.21      
8 E 1035 974 29.03      
8 E 1035 974 29.03      
9 E 463 436 6.40      
9 E 463 436 6.40      

Unscaled Zero Point Vibrational Energy (zpe) 8788.3 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 8273.3 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 QCISD/6-31G**
ABC
4.08174 0.65409 0.65409

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.012 1.461
H4 0.000 -1.012 1.461
H5 1.012 0.000 -1.461
H6 -1.012 0.000 -1.461

Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6
B11.65661.19351.19352.50282.5028
B21.65662.50282.50281.19351.1935
H31.19352.50282.02433.25323.2532
H41.19352.50282.02433.25323.2532
H52.50281.19353.25323.25322.0243
H62.50281.19353.25323.25322.0243

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 121.996 B1 B2 H6 121.996
B2 B1 H3 121.996 B2 B1 H4 121.996
H3 B1 H4 116.009 H5 B2 H6 116.009
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability