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All results from a given calculation for BH4 (borohydride)

using model chemistry: MP2/6-31G(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 MP2/6-31G(2df,p)
 hartrees
Energy at 0K-27.020299
Energy at 298.15K-27.023144
HF Energy-26.896554
Nuclear repulsion energy10.422121
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(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 2733 2581 32.45      
2 A1 2258 2133 83.01      
3 A1 1447 1367 61.03      
4 A1 1047 988 1.02      
5 A2 881 832 0.00      
6 B1 2859 2700 60.70      
7 B1 1088 1027 0.38      
8 B2 2161 2041 5.54      
9 B2 755 714 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7613.9 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 7191.3 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(2df,p)
ABC
5.94013 4.58981 3.10085

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.148
H2 0.000 0.516 -1.020
H3 0.000 -0.516 -1.020
H4 -1.068 0.000 0.649
H5 1.068 0.000 0.649

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.27701.27701.18011.1801
H21.27701.03252.04792.0479
H31.27701.03252.04792.0479
H41.18012.04792.04792.1368
H51.18012.04792.04792.1368

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 47.689 H2 B1 H4 112.853
H2 B1 H5 112.853 H3 B1 H4 112.853
H3 B1 H5 112.853 H4 B1 H5 129.748
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability