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All results from a given calculation for BH4 (borohydride)

using model chemistry: MP4/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at MP4/cc-pVTZ
 hartrees
Energy at 0K-27.067192
Energy at 298.15K-27.070013
HF Energy-26.904663
Nuclear repulsion energy10.375546
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 MP4/cc-pVTZ
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 2662 2580        
2 A1 2182 2115        
3 A1 1432 1388        
4 A1 1031 1000        
5 A2 841 815        
6 B1 2786 2701        
7 B1 1069 1036        
8 B2 2082 2018        
9 B2 728 705        

Unscaled Zero Point Vibrational Energy (zpe) 7406.0 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 7177.9 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 MP4/cc-pVTZ
ABC
5.91869 4.53513 3.06069

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.152
H2 0.000 0.512 -1.030
H3 0.000 -0.512 -1.030
H4 -1.073 0.000 0.649
H5 1.073 0.000 0.649

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.28871.28871.18211.1821
H21.28871.02442.05722.0572
H31.28871.02442.05722.0572
H41.18212.05722.05722.1454
H51.18212.05722.05722.1454

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 46.839 H2 B1 H4 112.673
H2 B1 H5 112.673 H3 B1 H4 112.673
H3 B1 H5 112.673 H4 B1 H5 130.322
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability