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

using model chemistry: MP2/6-31+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 MP2/6-31+G**
 hartrees
Energy at 0K-34.593198
Energy at 298.15K-34.597318
HF Energy-34.455371
Nuclear repulsion energy17.333753
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 MP2/6-31+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 2695 2535 151.89      
2 A1 2339 2201 155.52      
3 A1 1282 1206 117.06      
4 A1 689 648 170.50      
5 E 2324 2186 354.85      
5 E 2324 2186 354.85      
6 E 1328 1249 4.52      
6 E 1328 1249 4.52      
7 E 1169 1100 33.81      
7 E 1169 1100 33.81      
8 E 501 471 3.06      
8 E 501 471 3.06      

Unscaled Zero Point Vibrational Energy (zpe) 8825.4 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 8301.2 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 MP2/6-31+G**
ABC
4.27070 0.76411 0.76411

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.445
B2 0.000 0.000 0.509
H3 0.000 0.000 1.700
H4 0.000 1.143 0.030
H5 0.990 -0.571 0.030
H6 -0.990 -0.571 0.030

Atom - Atom Distances (Å)
  Li1 B2 H3 H4 H5 H6
Li11.95463.14521.86621.86621.8662
B21.95461.19061.23891.23891.2389
H33.14521.19062.02322.02322.0232
H41.86621.23892.02321.97901.9790
H51.86621.23892.02321.97901.9790
H61.86621.23892.02321.97901.9790

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 67.256
Li1 B2 H5 67.256 Li1 B2 H6 67.256
Li1 H4 B2 74.992 Li1 H5 B2 74.992
Li1 H6 B2 74.992 H3 B2 H4 112.744
H3 B2 H5 112.744 H3 B2 H6 112.744
H4 B2 H5 106.009 H4 B2 H6 106.009
H5 B2 H6 106.009
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability