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

using model chemistry: MP4=FULL/3-21G

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=FULL/3-21G
 hartrees
Energy at 0K-34.348015
Energy at 298.15K-34.352009
HF Energy-34.243635
Nuclear repulsion energy17.009055
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=FULL/3-21G
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 2631 2576        
2 A1 2228 2181        
3 A1 1226 1200        
4 A1 647 634        
5 E 2190 2143        
5 E 2189 2143        
6 E 1284 1257        
6 E 1284 1257        
7 E 1145 1121        
7 E 1145 1121        
8 E 445 435        
8 E 445 435        

Unscaled Zero Point Vibrational Energy (zpe) 8430.4 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 8251.7 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=FULL/3-21G
ABC
4.11437 0.73163 0.73163

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.480
B2 0.000 0.000 0.521
H3 0.000 0.000 1.724
H4 0.000 1.164 0.037
H5 1.008 -0.582 0.037
H6 -1.008 -0.582 0.037

Atom - Atom Distances (Å)
  Li1 B2 H3 H4 H5 H6
Li12.00043.20411.91181.91181.9118
B22.00041.20371.26071.26071.2607
H33.20411.20372.05012.05012.0501
H41.91181.26072.05012.01632.0163
H51.91181.26072.05012.01632.0163
H61.91181.26072.05012.01632.0163

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 67.428
Li1 B2 H5 67.428 Li1 B2 H6 67.428
Li1 H4 B2 75.061 Li1 H5 B2 75.061
Li1 H6 B2 75.061 H3 B2 H4 112.572
H3 B2 H5 112.572 H3 B2 H6 112.572
H4 B2 H5 106.200 H4 B2 H6 106.200
H5 B2 H6 106.200
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability