return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for BH4 (borohydride)

using model chemistry: CCSD(T)/cc-pVQZ

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(T)/cc-pVQZ
 hartrees
Energy at 0K-27.077241
Energy at 298.15K-27.080047
HF Energy-26.906930
Nuclear repulsion energy10.377289
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(T)/cc-pVQZ
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 2652 2571        
2 A1 2167 2101        
3 A1 1415 1372        
4 A1 1021 990        
5 A2 817 793        
6 B1 2775 2691        
7 B1 1061 1029        
8 B2 2066 2004        
9 B2 722 700        

Unscaled Zero Point Vibrational Energy (zpe) 7347.3 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 7124.7 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(T)/cc-pVQZ
ABC
5.91489 4.53761 3.06535

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.152
H2 0.000 0.514 -1.029
H3 0.000 -0.514 -1.029
H4 -1.072 0.000 0.649
H5 1.072 0.000 0.649

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.28771.28771.18201.1820
H21.28771.02832.05672.0567
H31.28771.02832.05672.0567
H41.18202.05672.05672.1444
H51.18202.05672.05672.1444

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 47.068 H2 B1 H4 112.702
H2 B1 H5 112.702 H3 B1 H4 112.702
H3 B1 H5 112.702 H4 B1 H5 130.211
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability