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All results from a given calculation for BH4 (borohydride)

using model chemistry: QCISD(T)=FULL/cc-pVTZ

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(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-27.083679
Energy at 298.15K-27.086492
HF Energy-26.904654
Nuclear repulsion energy10.419320
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(T)=FULL/cc-pVTZ
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 2551        
2 A1 2170 2076        
3 A1 1401 1341        
4 A1 1022 978        
5 A2 830 795        
6 B1 2794 2673        
7 B1 1062 1016        
8 B2 2070 1981        
9 B2 724 693        

Unscaled Zero Point Vibrational Energy (zpe) 7369.3 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 7051.7 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 QCISD(T)=FULL/cc-pVTZ
ABC
5.93113 4.58214 3.10529

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.150
H2 0.000 0.521 -1.020
H3 0.000 -0.521 -1.020
H4 -1.067 0.000 0.646
H5 1.067 0.000 0.646

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.28041.28041.17711.1771
H21.28041.04122.04622.0462
H31.28041.04122.04622.0462
H41.17712.04622.04622.1345
H51.17712.04622.04622.1345

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 47.981 H2 B1 H4 112.668
H2 B1 H5 112.668 H3 B1 H4 112.668
H3 B1 H5 112.668 H4 B1 H5 130.099
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability