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

using model chemistry: CCD/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 CCD/6-311G**
 hartrees
Energy at 0K-34.635988
Energy at 298.15K-34.640135
HF Energy-34.464237
Nuclear repulsion energy17.358416
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 CCD/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 2628 2510 132.43      
2 A1 2272 2170 153.73      
3 A1 1283 1226 126.76      
4 A1 701 669 169.62      
5 E 2247 2146 346.18      
5 E 2247 2146 346.18      
6 E 1318 1259 4.74      
6 E 1318 1259 4.74      
7 E 1160 1108 38.40      
7 E 1160 1108 38.39      
8 E 513 490 4.42      
8 E 513 490 4.42      

Unscaled Zero Point Vibrational Energy (zpe) 8679.1 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 8289.4 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 CCD/6-311G**
ABC
4.23772 0.77942 0.77942

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.424
B2 0.000 0.000 0.506
H3 0.000 0.000 1.702
H4 0.000 1.147 0.013
H5 0.993 -0.574 0.013
H6 -0.993 -0.574 0.013

Atom - Atom Distances (Å)
  Li1 B2 H3 H4 H5 H6
Li11.92993.12541.83821.83821.8382
B21.92991.19551.24871.24871.2487
H33.12541.19552.04172.04172.0417
H41.83821.24872.04171.98671.9867
H51.83821.24872.04171.98671.9867
H61.83821.24872.04171.98671.9867

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 66.722
Li1 B2 H5 66.722 Li1 B2 H6 66.722
Li1 H4 B2 74.670 Li1 H5 B2 74.670
Li1 H6 B2 74.670 H3 B2 H4 113.278
H3 B2 H5 113.278 H3 B2 H6 113.278
H4 B2 H5 105.410 H4 B2 H6 105.410
H5 B2 H6 105.410
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability