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All results from a given calculation for LiBH4 (Lithium borohydride)

using model chemistry: MP4/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/cc-pVTZ
 hartrees
Energy at 0K-34.664276
Energy at 298.15K-34.668382
HF Energy-34.468431
Nuclear repulsion energy17.355301
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 MP4/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 2619 2539        
2 A1 2264 2194        
3 A1 1252 1214        
4 A1 686 665        
5 E 2245 2176        
5 E 2245 2176        
6 E 1297 1257        
6 E 1297 1257        
7 E 1128 1093        
7 E 1128 1093        
8 E 496 481        
8 E 496 481        

Unscaled Zero Point Vibrational Energy (zpe) 8576.6 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8312.5 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 MP4/cc-pVTZ
ABC
4.25313 0.77454 0.77454

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.431
B2 0.000 0.000 0.507
H3 0.000 0.000 1.701
H4 0.000 1.145 0.018
H5 0.992 -0.572 0.018
H6 -0.992 -0.572 0.018

Atom - Atom Distances (Å)
  Li1 B2 H3 H4 H5 H6
Li11.93783.13191.84631.84631.8463
B21.93781.19401.24521.24521.2452
H33.13191.19402.03592.03602.0360
H41.84631.24522.03591.98311.9831
H51.84631.24522.03601.98311.9831
H61.84631.24522.03601.98311.9831

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 66.853
Li1 B2 H5 66.853 Li1 B2 H6 66.853
Li1 H4 B2 74.820 Li1 H5 B2 74.820
Li1 H6 B2 74.820 H3 B2 H4 113.147
H3 B2 H5 113.147 H3 B2 H6 113.147
H4 B2 H5 105.558 H4 B2 H6 105.558
H5 B2 H6 105.558
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability