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All results from a given calculation for BH4 (borohydride)

using model chemistry: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-26.992007
Energy at 298.15K-26.994797
HF Energy-26.884104
Nuclear repulsion energy10.339143
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 CISD/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 2694 2495 40.16      
2 A1 2178 2016 93.18      
3 A1 1296 1200 45.57      
4 A1 873 808 17.69      
5 A2 821 760 0.00      
6 B1 2812 2603 85.22      
7 B1 1099 1018 0.84      
8 B2 2049 1897 2.89      
9 B2 793 735 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 7307.7 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 6765.5 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 CISD/6-31G*
ABC
5.75519 4.50723 3.12175

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.139
H2 0.000 0.561 -1.010
H3 0.000 -0.561 -1.010
H4 -1.067 0.000 0.662
H5 1.067 0.000 0.662

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.27841.27841.18831.1883
H21.27841.12222.06112.0611
H31.27841.12222.06112.0611
H41.18832.06112.06112.1339
H51.18832.06112.06112.1339

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 52.070 H2 B1 H4 113.305
H2 B1 H5 113.305 H3 B1 H4 113.305
H3 B1 H5 113.305 H4 B1 H5 127.753
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability