return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for BH4 (borohydride)

using model chemistry: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-26.994346
Energy at 298.15K-26.997138
HF Energy-26.884054
Nuclear repulsion energy10.338138
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/6-31G*
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 2689 2545 37.37      
2 A1 2186 2069 86.38      
3 A1 1294 1225 46.58      
4 A1 869 823 19.81      
5 A2 834 789 0.00      
6 B1 2809 2659 79.12      
7 B1 1096 1038 0.65      
8 B2 2075 1964 2.30      
9 B2 791 748 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 7321.6 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 6929.8 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/6-31G*
ABC
5.75847 4.51275 3.11311

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 0.556 -1.011
H3 0.000 -0.556 -1.011
H4 -1.069 0.000 0.661
H5 1.069 0.000 0.661

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.27871.27871.18921.1892
H21.27871.11282.06132.0613
H31.27871.11282.06132.0613
H41.18922.06132.06132.1380
H51.18922.06132.06132.1380

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 51.585 H2 B1 H4 113.230
H2 B1 H5 113.230 H3 B1 H4 113.230
H3 B1 H5 113.230 H4 B1 H5 128.038
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability