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All results from a given calculation for BH4 (borohydride)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-26.984546
Energy at 298.15K-26.987327
HF Energy-26.889722
Nuclear repulsion energy10.331564
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 MP2/6-311G*
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 2663 2531 37.03      
2 A1 2167 2059 86.78      
3 A1 1295 1231 46.29      
4 A1 858 816 13.05      
5 A2 828 787 0.00      
6 B1 2787 2648 81.48      
7 B1 1076 1023 0.34      
8 B2 2034 1933 1.51      
9 B2 766 728 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 7236.4 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 6876.8 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 MP2/6-311G*
ABC
5.78055 4.49898 3.09416

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.145
H2 0.000 0.549 -1.019
H3 0.000 -0.549 -1.019
H4 -1.070 0.000 0.656
H5 1.070 0.000 0.656

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.28681.28681.18571.1857
H21.28681.09802.06142.0614
H31.28681.09802.06142.0614
H41.18572.06142.06142.1405
H51.18572.06142.06142.1405

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 50.511 H2 B1 H4 112.908
H2 B1 H5 112.908 H3 B1 H4 112.908
H3 B1 H5 112.908 H4 B1 H5 129.015
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability