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All results from a given calculation for BH4 (borohydride)

using model chemistry: MP2=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at MP2=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-27.025514
Energy at 298.15K-27.028358
HF Energy-26.896540
Nuclear repulsion energy10.438325
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=FULL/6-31G(2df,p)
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 2744 2579 32.10      
2 A1 2268 2132 79.96      
3 A1 1446 1359 61.00      
4 A1 1048 985 1.08      
5 A2 878 825 0.00      
6 B1 2871 2698 60.12      
7 B1 1088 1023 0.31      
8 B2 2174 2043 5.83      
9 B2 757 711 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7636.4 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 7177.5 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(2df,p)
ABC
5.94923 4.60762 3.11408

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.147
H2 0.000 0.517 -1.017
H3 0.000 -0.517 -1.017
H4 -1.067 0.000 0.649
H5 1.067 0.000 0.649

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.27381.27381.17881.1788
H21.27381.03462.04432.0443
H31.27381.03462.04432.0443
H41.17882.04432.04432.1337
H51.17882.04432.04432.1337

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 47.921 H2 B1 H4 112.869
H2 B1 H5 112.869 H3 B1 H4 112.869
H3 B1 H5 112.869 H4 B1 H5 129.663
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability