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All results from a given calculation for BH4 (borohydride)

using model chemistry: CCSD=FULL/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-27.033576
Energy at 298.15K-27.036391
HF Energy-26.893176
Nuclear repulsion energy10.223526
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/cc-pVDZ
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 2655 2655 39.96      
2 A1 2199 2199 106.91      
3 A1 1369 1369 58.04      
4 A1 998 998 1.60      
5 A2 833 833 0.00      
6 B1 2776 2776 86.09      
7 B1 1059 1059 1.27      
8 B2 2019 2019 0.35      
9 B2 750 750 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7328.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7328.5 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/cc-pVDZ
ABC
5.72568 4.39450 2.99831

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.149
H2 0.000 0.536 -1.038
H3 0.000 -0.536 -1.038
H4 -1.083 0.000 0.665
H5 1.083 0.000 0.665

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.30301.30301.19971.1997
H21.30301.07192.08852.0885
H31.30301.07192.08852.0885
H41.19972.08852.08852.1665
H51.19972.08852.08852.1665

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 48.575 H2 B1 H4 113.064
H2 B1 H5 113.064 H3 B1 H4 113.064
H3 B1 H5 113.064 H4 B1 H5 129.090
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability