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All results from a given calculation for BH4 (borohydride)

using model chemistry: MP2=FULL/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=FULL/6-31G*
 hartrees
Energy at 0K-26.977691
Energy at 298.15K-26.980504
HF Energy-26.884061
Nuclear repulsion energy10.382105
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=FULL/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 2732 2574 39.29      
2 A1 2224 2096 88.34      
3 A1 1322 1246 50.47      
4 A1 890 838 18.96      
5 A2 858 809 0.00      
6 B1 2853 2688 81.98      
7 B1 1109 1045 0.77      
8 B2 2111 1989 3.90      
9 B2 803 756 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 7451.1 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 7020.4 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 MP2=FULL/6-31G*
ABC
5.82129 4.54815 3.13431

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.140
H2 0.000 0.551 -1.008
H3 0.000 -0.551 -1.008
H4 -1.064 0.000 0.659
H5 1.064 0.000 0.659

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.27331.27331.18471.1847
H21.27331.10202.05392.0539
H31.27331.10202.05392.0539
H41.18472.05392.05392.1289
H51.18472.05392.05392.1289

picture of borohydride state 1 conformation 1
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