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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-51.802324
Energy at 298.15K-51.804804
HF Energy-51.637068
Nuclear repulsion energy21.999692
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/cc-pVDZ
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 2623 2498 0.00      
2 A1 1236 1177 0.00      
3 A1 862 821 0.00      
4 B1 511 487 0.00      
5 B2 2603 2480 90.04      
6 B2 1170 1114 16.38      
7 E 2685 2557 95.36      
7 E 2685 2557 95.36      
8 E 1014 966 26.12      
8 E 1014 966 26.12      
9 E 430 410 5.60      
9 E 430 410 5.60      

Unscaled Zero Point Vibrational Energy (zpe) 8630.6 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 8220.7 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/cc-pVDZ
ABC
3.94944 0.64138 0.64138

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.836
B2 0.000 0.000 -0.836
H3 0.000 1.029 1.473
H4 0.000 -1.029 1.473
H5 1.029 0.000 -1.473
H6 -1.029 0.000 -1.473

Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6
B11.67271.21011.21012.52832.5283
B21.67272.52832.52831.21011.2101
H31.21012.52832.05803.28603.2860
H41.21012.52832.05803.28603.2860
H52.52831.21013.28603.28602.0580
H62.52831.21013.28603.28602.0580

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 121.752 B1 B2 H6 121.752
B2 B1 H3 121.752 B2 B1 H4 121.752
H3 B1 H4 116.497 H5 B2 H6 116.497
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability