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All results from a given calculation for BH4 (borohydride)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-27.005635
Energy at 298.15K-27.008502
HF Energy-26.892985
Nuclear repulsion energy10.446386
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 MP2/6-31G**
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 2758 2583 39.62      
2 A1 2279 2134 106.14      
3 A1 1471 1378 66.58      
4 A1 1074 1006 0.88      
5 A2 912 854 0.00      
6 B1 2883 2700 82.61      
7 B1 1109 1039 1.54      
8 B2 2157 2020 2.42      
9 B2 780 730 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 7712.0 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 7222.3 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 MP2/6-31G**
ABC
5.99020 4.59949 3.11242

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.147
H2 0.000 0.514 -1.019
H3 0.000 -0.514 -1.019
H4 -1.064 0.000 0.651
H5 1.064 0.000 0.651

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.27381.27381.17761.1776
H21.27381.02702.04582.0458
H31.27381.02702.04582.0458
H41.17762.04582.04582.1284
H51.17762.04582.04582.1284

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 47.549 H2 B1 H4 113.075
H2 B1 H5 113.075 H3 B1 H4 113.075
H3 B1 H5 113.075 H4 B1 H5 129.284
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability