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All results from a given calculation for BH4 (borohydride)

using model chemistry: CCSD/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 CCSD/6-31G*
 hartrees
Energy at 0K-26.995413
Energy at 298.15K-26.998196
HF Energy-26.884085
Nuclear repulsion energy10.329531
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 CCSD/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 2682 2532 39.11      
2 A1 2170 2049 90.41      
3 A1 1290 1218 44.46      
4 A1 873 824 17.41      
5 A2 808 763 0.00      
6 B1 2800 2644 82.05      
7 B1 1095 1034 0.71      
8 B2 2036 1922 3.00      
9 B2 787 743 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 7268.8 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 6863.9 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 CCSD/6-31G*
ABC
5.74205 4.50079 3.11574

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/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 -1.011
H3 0.000 -0.561 -1.011
H4 -1.068 0.000 0.662
H5 1.068 0.000 0.662

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.27951.27951.18951.1895
H21.27951.12292.06282.0628
H31.27951.12292.06282.0628
H41.18952.06282.06282.1366
H51.18952.06282.06282.1366

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 52.056 H2 B1 H4 113.277
H2 B1 H5 113.277 H3 B1 H4 113.277
H3 B1 H5 113.277 H4 B1 H5 127.821
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability