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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-34.578701
Energy at 298.15K-34.582836
HF Energy-34.449920
Nuclear repulsion energy17.252975
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 MP3/6-31G*
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 2676 2512 118.96      
2 A1 2311 2169 160.06      
3 A1 1264 1187 95.92      
4 A1 704 661 150.38      
5 E 2294 2153 347.44      
5 E 2294 2153 347.44      
6 E 1311 1231 3.56      
6 E 1311 1231 3.56      
7 E 1156 1085 28.43      
7 E 1156 1085 28.43      
8 E 518 486 1.62      
8 E 518 486 1.62      

Unscaled Zero Point Vibrational Energy (zpe) 8755.8 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 8218.2 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 MP3/6-31G*
ABC
4.19597 0.76156 0.76156

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.447
B2 0.000 0.000 0.508
H3 0.000 0.000 1.706
H4 0.000 1.153 0.032
H5 0.998 -0.576 0.032
H6 -0.998 -0.576 0.032

Atom - Atom Distances (Å)
  Li1 B2 H3 H4 H5 H6
Li11.95503.15301.87521.87521.8752
B21.95501.19791.24711.24711.2471
H33.15301.19792.03242.03242.0324
H41.87521.24712.03241.99661.9966
H51.87521.24712.03241.99661.9966
H61.87521.24712.03241.99661.9966

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 67.563
Li1 B2 H5 67.563 Li1 B2 H6 67.563
Li1 H4 B2 74.505 Li1 H5 B2 74.505
Li1 H6 B2 74.505 H3 B2 H4 112.437
H3 B2 H5 112.437 H3 B2 H6 112.437
H4 B2 H5 106.350 H4 B2 H6 106.350
H5 B2 H6 106.350
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability