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All results from a given calculation for BH4 (borohydride)

using model chemistry: CCD/aug-cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-27.036366
Energy at 298.15K-27.039179
HF Energy-26.894439
Nuclear repulsion energy10.240443
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-pVDZ
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 2638 2544 37.79      
2 A1 2175 2098 108.10      
3 A1 1389 1340 55.52      
4 A1 1001 965 0.17      
5 A2 839 809 0.00      
6 B1 2758 2660 83.40      
7 B1 1049 1012 2.13      
8 B2 2037 1964 0.56      
9 B2 734 708 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 7309.5 cm-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 7050.0 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-pVDZ
ABC
5.76360 4.40878 2.99422

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.152
H2 0.000 0.527 -1.041
H3 0.000 -0.527 -1.041
H4 -1.083 0.000 0.662
H5 1.083 0.000 0.662

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.30361.30361.19731.1973
H21.30361.05342.08552.0855
H31.30361.05342.08552.0855
H41.19732.08552.08552.1667
H51.19732.08552.08552.1667

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 47.663 H2 B1 H4 112.927
H2 B1 H5 112.927 H3 B1 H4 112.927
H3 B1 H5 112.927 H4 B1 H5 129.589
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability