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All results from a given calculation for BH4 (borohydride)

using model chemistry: CCD/aug-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/aug-cc-pVTZ
 hartrees
Energy at 0K-27.065460
Energy at 298.15K-27.068284
HF Energy-26.904968
Nuclear repulsion energy10.375894
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/aug-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 2663 2549 33.86      
2 A1 2183 2089 101.72      
3 A1 1428 1366 55.14      
4 A1 1026 982 0.20      
5 A2 848 812 0.00      
6 B1 2786 2666 78.17      
7 B1 1069 1023 1.34      
8 B2 2085 1995 0.19      
9 B2 731 699 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 7408.8 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 7090.2 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/aug-cc-pVTZ
ABC
5.92344 4.53349 3.06055

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-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 -1.072 0.000 0.650
H5 1.072 0.000 0.650

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.28851.28851.18211.1821
H21.28851.02382.05762.0576
H31.28851.02382.05762.0576
H41.18212.05762.05762.1446
H51.18212.05762.05762.1446

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 46.816 H2 B1 H4 112.716
H2 B1 H5 112.716 H3 B1 H4 112.716
H3 B1 H5 112.716 H4 B1 H5 130.230
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability