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All results from a given calculation for BH4 (borohydride)

using model chemistry: CCD/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 CCD/cc-pVTZ
 hartrees
Energy at 0K-27.063692
Energy at 298.15K-27.066522
HF Energy-26.904683
Nuclear repulsion energy10.379887
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/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 2665 2488 33.79      
2 A1 2184 2039 99.83      
3 A1 1428 1333 58.66      
4 A1 1029 960 0.45      
5 A2 858 801 0.00      
6 B1 2788 2603 78.33      
7 B1 1075 1004 1.24      
8 B2 2087 1948 0.08      
9 B2 735 686 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 7423.6 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 6931.4 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/cc-pVTZ
ABC
5.92870 4.53563 3.06418

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 -1.071 0.000 0.650
H5 1.071 0.000 0.650

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.28761.28761.18171.1817
H21.28761.02492.05722.0572
H31.28761.02492.05722.0572
H41.18172.05722.05722.1430
H51.18172.05722.05722.1430

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 46.902 H2 B1 H4 112.763
H2 B1 H5 112.763 H3 B1 H4 112.763
H3 B1 H5 112.763 H4 B1 H5 130.109
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability