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

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-34.613936
Energy at 298.15K-34.618059
HF Energy-34.455379
Nuclear repulsion energy17.340346
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 MP3/6-31+G**
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 2691 2504 150.26      
2 A1 2335 2173 157.65      
3 A1 1282 1193 118.08      
4 A1 693 645 170.70      
5 E 2314 2153 354.47      
5 E 2314 2153 354.47      
6 E 1324 1232 4.93      
6 E 1324 1232 4.93      
7 E 1170 1089 34.46      
7 E 1170 1089 34.46      
8 E 502 467 2.90      
8 E 502 467 2.90      

Unscaled Zero Point Vibrational Energy (zpe) 8809.7 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8197.4 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 MP3/6-31+G**
ABC
4.26851 0.76580 0.76580

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

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 1.699
H4 0.000 1.143 0.029
H5 0.990 -0.571 0.029
H6 -0.990 -0.571 0.029

Atom - Atom Distances (Å)
  Li1 B2 H3 H4 H5 H6
Li11.95203.14221.86381.86381.8638
B21.95201.19021.23951.23951.2395
H33.14221.19022.02362.02362.0236
H41.86381.23952.02361.97961.9796
H51.86381.23952.02361.97961.9796
H61.86381.23952.02361.97961.9796

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 67.229
Li1 B2 H5 67.229 Li1 B2 H6 67.229
Li1 H4 B2 74.949 Li1 H5 B2 74.949
Li1 H6 B2 74.949 H3 B2 H4 112.771
H3 B2 H5 112.771 H3 B2 H6 112.771
H4 B2 H5 105.979 H4 B2 H6 105.979
H5 B2 H6 105.979
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability