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

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-34.639712
Energy at 298.15K-34.643854
HF Energy-34.464240
Nuclear repulsion energy17.347753
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 MP4/6-311G**
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 2625 2546        
2 A1 2265 2197        
3 A1 1274 1235        
4 A1 699 678        
5 E 2242 2174        
5 E 2242 2174        
6 E 1312 1272        
6 E 1312 1272        
7 E 1151 1117        
7 E 1151 1117        
8 E 512 497        
8 E 512 496        

Unscaled Zero Point Vibrational Energy (zpe) 8649.0 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 8386.9 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 MP4/6-311G**
ABC
4.23444 0.77778 0.77778

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.425
B2 0.000 0.000 0.507
H3 0.000 0.000 1.703
H4 0.000 1.147 0.013
H5 0.994 -0.574 0.013
H6 -0.994 -0.574 0.013

Atom - Atom Distances (Å)
  Li1 B2 H3 H4 H5 H6
Li11.93233.12811.83981.83981.8398
B21.93231.19591.24941.24941.2494
H33.12811.19592.04282.04282.0428
H41.83981.24942.04281.98751.9875
H51.83981.24942.04281.98751.9875
H61.83981.24942.04281.98751.9875

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 66.700
Li1 B2 H5 66.700 Li1 B2 H6 66.700
Li1 H4 B2 74.712 Li1 H5 B2 74.712
Li1 H6 B2 74.712 H3 B2 H4 113.300
H3 B2 H5 113.300 H3 B2 H6 113.300
H4 B2 H5 105.386 H4 B2 H6 105.386
H5 B2 H6 105.386
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability