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All results from a given calculation for BH4 (borohydride)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-26.973170
Energy at 298.15K-26.975982
HF Energy-26.884060
Nuclear repulsion energy10.377401
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 MP2/6-31G*
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 2731 2575 39.48      
2 A1 2222 2096 89.39      
3 A1 1322 1246 50.67      
4 A1 888 837 18.78      
5 A2 860 811 0.00      
6 B1 2852 2689 82.52      
7 B1 1109 1046 0.84      
8 B2 2107 1987 3.76      
9 B2 803 757 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 7446.4 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 7021.9 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 MP2/6-31G*
ABC
5.81685 4.54371 3.13115

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.140
H2 0.000 0.551 -1.009
H3 0.000 -0.551 -1.009
H4 -1.065 0.000 0.660
H5 1.065 0.000 0.660

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.27411.27411.18511.1851
H21.27411.10222.05482.0548
H31.27411.10222.05482.0548
H41.18512.05482.05482.1299
H51.18512.05482.05482.1299

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 51.258 H2 B1 H4 113.302
H2 B1 H5 113.302 H3 B1 H4 113.302
H3 B1 H5 113.302 H4 B1 H5 127.953
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability