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All results from a given calculation for BH4 (borohydride)

using model chemistry: QCISD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-27.043583
Energy at 298.15K-27.046403
HF Energy-26.900135
Nuclear repulsion energy10.335813
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 QCISD/6-311G**
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 2648 2527 36.38      
2 A1 2165 2065 105.80      
3 A1 1383 1320 61.93      
4 A1 997 951 1.68      
5 A2 853 814 0.00      
6 B1 2768 2641 83.74      
7 B1 1070 1021 1.56      
8 B2 2035 1942 0.19      
9 B2 742 708 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 7331.0 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 6994.5 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 QCISD/6-311G**
ABC
5.87457 4.49067 3.04802

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.151
H2 0.000 0.521 -1.032
H3 0.000 -0.521 -1.032
H4 -1.074 0.000 0.655
H5 1.074 0.000 0.655

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.29251.29251.18581.1858
H21.29251.04132.06602.0660
H31.29251.04132.06602.0660
H41.18582.06602.06602.1472
H51.18582.06602.06602.1472

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 47.509 H2 B1 H4 112.874
H2 B1 H5 112.874 H3 B1 H4 112.874
H3 B1 H5 112.874 H4 B1 H5 129.740
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability