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All results from a given calculation for BH4 (borohydride)

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-27.007885
Energy at 298.15K-27.010745
HF Energy-26.894479
Nuclear repulsion energy10.441283
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 MP2/6-31+G**
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 2749 2586 39.81      
2 A1 2289 2153 109.59      
3 A1 1478 1390 66.89      
4 A1 1070 1007 0.81      
5 A2 910 856 0.00      
6 B1 2873 2703 94.13      
7 B1 1104 1038 1.56      
8 B2 2144 2016 0.58      
9 B2 761 716 0.28      

Unscaled Zero Point Vibrational Energy (zpe) 7688.7 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 7232.0 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 MP2/6-31+G**
ABC
6.00841 4.59372 3.09158

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.150
H2 0.000 0.504 -1.024
H3 0.000 -0.504 -1.024
H4 -1.067 0.000 0.649
H5 1.067 0.000 0.649

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.27761.27761.17801.1780
H21.27761.00732.04762.0476
H31.27761.00732.04762.0476
H41.17802.04762.04762.1338
H51.17802.04762.04762.1338

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 46.437 H2 B1 H4 112.933
H2 B1 H5 112.933 H3 B1 H4 112.933
H3 B1 H5 112.933 H4 B1 H5 129.827
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability