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All results from a given calculation for BH4 (borohydride)

using model chemistry: CCSD=FULL/aug-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 CCSD=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-27.084297
Energy at 298.15K-27.087126
HF Energy-26.904963
Nuclear repulsion energy10.422111
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=FULL/aug-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 2676 2545 33.77      
2 A1 2187 2080 96.20      
3 A1 1420 1350 56.39      
4 A1 1033 983 0.52      
5 A2 845 803 0.00      
6 B1 2797 2660 78.23      
7 B1 1082 1029 1.08      
8 B2 2073 1972 0.11      
9 B2 739 702 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 7425.7 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 7061.9 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=FULL/aug-cc-pVTZ
ABC
5.94825 4.57989 3.10308

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.149
H2 0.000 0.518 -1.021
H3 0.000 -0.518 -1.021
H4 -1.067 0.000 0.648
H5 1.067 0.000 0.648

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.27991.27991.17731.1773
H21.27991.03632.04712.0471
H31.27991.03632.04712.0471
H41.17732.04712.04712.1331
H51.17732.04712.04712.1331

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 47.760 H2 B1 H4 112.775
H2 B1 H5 112.775 H3 B1 H4 112.775
H3 B1 H5 112.775 H4 B1 H5 129.908
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability