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All results from a given calculation for BH4 (borohydride)

using model chemistry: CCD/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 CCD/6-31+G**
 hartrees
Energy at 0K-27.030234
Energy at 298.15K-27.033089
HF Energy-26.894506
Nuclear repulsion energy10.425726
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 CCD/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 2727 2569 39.95      
2 A1 2267 2136 111.54      
3 A1 1456 1372 67.32      
4 A1 1056 995 1.23      
5 A2 907 855 0.00      
6 B1 2849 2685 94.24      
7 B1 1100 1036 1.79      
8 B2 2117 1995 0.72      
9 B2 758 714 0.30      

Unscaled Zero Point Vibrational Energy (zpe) 7618.0 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 7178.4 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 CCD/6-31+G**
ABC
5.98914 4.57929 3.08387

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 0.505 -1.026
H3 0.000 -0.505 -1.026
H4 -1.068 0.000 0.650
H5 1.068 0.000 0.650

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.27981.27981.17931.1793
H21.27981.01072.05032.0503
H31.27981.01072.05032.0503
H41.17932.05032.05032.1364
H51.17932.05032.05032.1364

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 46.516 H2 B1 H4 112.909
H2 B1 H5 112.909 H3 B1 H4 112.909
H3 B1 H5 112.909 H4 B1 H5 129.863
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability