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All results from a given calculation for BH4 (borohydride)

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-27.032300
Energy at 298.15K-27.035159
HF Energy-26.894472
Nuclear repulsion energy10.448150
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 MP3=FULL/6-31+G**
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 2748 2560 39.08      
2 A1 2289 2132 107.35      
3 A1 1474 1373 64.33      
4 A1 1072 999 0.67      
5 A2 904 842 0.00      
6 B1 2871 2674 92.39      
7 B1 1103 1028 1.51      
8 B2 2140 1993 0.59      
9 B2 763 710 0.38      

Unscaled Zero Point Vibrational Energy (zpe) 7681.5 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 7156.0 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 MP3=FULL/6-31+G**
ABC
6.01631 4.59846 3.09713

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.150
H2 0.000 0.504 -1.023
H3 0.000 -0.504 -1.023
H4 -1.066 0.000 0.649
H5 1.066 0.000 0.649

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.27671.27671.17711.1771
H21.27671.00852.04632.0463
H31.27671.00852.04632.0463
H41.17712.04632.04632.1315
H51.17712.04632.04632.1315

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 46.526 H2 B1 H4 112.951
H2 B1 H5 112.951 H3 B1 H4 112.951
H3 B1 H5 112.951 H4 B1 H5 129.768
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability