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All results from a given calculation for BH4 (borohydride)

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at B2PLYP=FULLultrafine/6-31G(2df,p)
 hartrees
Energy at 0K-27.100248
Energy at 298.15K 
HF Energy-27.058260
Nuclear repulsion energy10.387036
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 B2PLYP=FULLultrafine/6-31G(2df,p)
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 2696 2696 37.62      
2 A1 2179 2179 85.04      
3 A1 1376 1376 50.32      
4 A1 1006 1006 1.97      
5 A2 779 779 0.00      
6 B1 2817 2817 71.63      
7 B1 1073 1073 0.38      
8 B2 2052 2052 4.38      
9 B2 766 766 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 7372.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7372.2 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 B2PLYP=FULLultrafine/6-31G(2df,p)
ABC
5.87599 4.54110 3.11351

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.145
H2 0.000 0.538 -1.017
H3 0.000 -0.538 -1.017
H4 -1.065 0.000 0.655
H5 1.065 0.000 0.655

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.27981.27981.18091.1809
H21.27981.07602.05382.0538
H31.27981.07602.05382.0538
H41.18092.05382.05382.1297
H51.18092.05382.05382.1297

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 49.716 H2 B1 H4 113.094
H2 B1 H5 113.094 H3 B1 H4 113.094
H3 B1 H5 113.094 H4 B1 H5 128.774
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability