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All results from a given calculation for LiBH4 (Lithium 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 C3V 1A1
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-34.614477
Energy at 298.15K-34.618605
HF Energy-34.453624
Nuclear repulsion energy17.325211
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 2690 2522 130.14      
2 A1 2322 2177 163.23      
3 A1 1285 1205 113.56      
4 A1 698 655 157.57      
5 E 2298 2155 361.28      
5 E 2298 2155 361.28      
6 E 1325 1242 4.39      
6 E 1325 1242 4.39      
7 E 1174 1101 38.35      
7 E 1174 1101 38.35      
8 E 505 474 1.74      
8 E 505 474 1.74      

Unscaled Zero Point Vibrational Energy (zpe) 8799.2 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 8250.1 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
4.25367 0.76541 0.76541

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.443
B2 0.000 0.000 0.509
H3 0.000 0.000 1.700
H4 0.000 1.145 0.029
H5 0.992 -0.572 0.029
H6 -0.992 -0.572 0.029

Atom - Atom Distances (Å)
  Li1 B2 H3 H4 H5 H6
Li11.95223.14281.86481.86481.8648
B21.95221.19071.24151.24151.2415
H33.14281.19072.02552.02552.0255
H41.86481.24152.02551.98301.9830
H51.86481.24152.02551.98301.9830
H61.86481.24152.02551.98301.9830

picture of Lithium borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Li1 B2 H3 180.000 Li1 B2 H4 67.244
Li1 B2 H5 67.244 Li1 B2 H6 67.244
Li1 H4 B2 74.880 Li1 H5 B2 74.880
Li1 H6 B2 74.880 H3 B2 H4 112.756
H3 B2 H5 112.756 H3 B2 H6 112.756
H4 B2 H5 105.996 H4 B2 H6 105.996
H5 B2 H6 105.996
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability