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All results from a given calculation for BH4 (borohydride)

using model chemistry: MP2=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-27.036657
Energy at 298.15K-27.039509
HF Energy-26.902321
Nuclear repulsion energy10.419047
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/TZVP
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 2718 2589 33.72      
2 A1 2241 2135 99.52      
3 A1 1453 1384 59.29      
4 A1 1053 1003 0.62      
5 A2 885 843 0.00      
6 B1 2843 2709 80.80      
7 B1 1094 1042 1.45      
8 B2 2117 2017 0.07      
9 B2 757 721 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 7580.3 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 7221.8 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=FULL/TZVP
ABC
5.97896 4.56748 3.08759

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.150
H2 0.000 0.510 -1.025
H3 0.000 -0.510 -1.025
H4 -1.067 0.000 0.650
H5 1.067 0.000 0.650

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.28121.28121.17851.1785
H21.28121.02092.05102.0510
H31.28121.02092.05102.0510
H41.17852.05102.05102.1337
H51.17852.05102.05102.1337

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 46.960 H2 B1 H4 112.929
H2 B1 H5 112.929 H3 B1 H4 112.929
H3 B1 H5 112.929 H4 B1 H5 129.729
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability