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All results from a given calculation for BH4 (borohydride)

using model chemistry: B2PLYP=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 B2PLYP=FULL/cc-pVDZ
 hartrees
Energy at 0K-27.090713
Energy at 298.15K-27.093495
HF Energy-27.053165
Nuclear repulsion energy10.248705
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 B2PLYP=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 2658 2548 41.14      
2 A1 2175 2084 96.04      
3 A1 1348 1292 44.88      
4 A1 981 940 1.23      
5 A2 749 718 0.00      
6 B1 2779 2664 87.86      
7 B1 1047 1003 0.42      
8 B2 1986 1903 0.57      
9 B2 754 723 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7238.7 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 6938.3 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 B2PLYP=FULL/cc-pVDZ
ABC
5.72951 4.41081 3.03379

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.147
H2 0.000 0.547 -1.031
H3 0.000 -0.547 -1.031
H4 -1.077 0.000 0.664
H5 1.077 0.000 0.664

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.29861.29861.19511.1951
H21.29861.09462.08192.0819
H31.29861.09462.08192.0819
H41.19512.08192.08192.1542
H51.19512.08192.08192.1542

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 49.852 H2 B1 H4 113.135
H2 B1 H5 113.135 H3 B1 H4 113.135
H3 B1 H5 113.135 H4 B1 H5 128.651
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability