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All results from a given calculation for BH4 (borohydride)

using model chemistry: CCSD(T)=FULL/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)=FULL/cc-pVQZ
 hartrees
Energy at 0K-27.105326
Energy at 298.15K-27.108143
HF Energy-26.906950
Nuclear repulsion energy10.408978
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)=FULL/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 2666 2574        
2 A1 2187 2112        
3 A1 1422 1373        
4 A1 1035 1000        
5 A2 820 792        
6 B1 2789 2693        
7 B1 1072 1035        
8 B2 2096 2024        
9 B2 734 709        

Unscaled Zero Point Vibrational Energy (zpe) 7410.8 cm-1
Scaled (by 0.9656) Zero Point Vibrational Energy (zpe) 7155.8 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 CCSD(T)=FULL/cc-pVQZ
ABC
5.94764 4.56291 3.09051

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.150
H2 0.000 0.516 -1.024
H3 0.000 -0.516 -1.024
H4 -1.068 0.000 0.650
H5 1.068 0.000 0.650

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.28191.28191.17901.1790
H21.28191.03242.05122.0512
H31.28191.03242.05122.0512
H41.17902.05122.05122.1351
H51.17902.05122.05122.1351

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 47.493 H2 B1 H4 112.861
H2 B1 H5 112.861 H3 B1 H4 112.861
H3 B1 H5 112.861 H4 B1 H5 129.772
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability