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All results from a given calculation for BH4 (borohydride)

using model chemistry: MP3=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at MP3=FULL/TZVP
 hartrees
Energy at 0K-27.058262
Energy at 298.15K-27.061111
HF Energy-26.902339
Nuclear repulsion energy10.408132
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 MP3=FULL/TZVP
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 2709 2530 33.25      
2 A1 2229 2081 100.02      
3 A1 1441 1346 58.04      
4 A1 1046 977 0.55      
5 A2 880 822 0.00      
6 B1 2834 2646 80.37      
7 B1 1092 1020 1.62      
8 B2 2103 1963 0.12      
9 B2 758 707 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 7545.6 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 7045.3 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 MP3=FULL/TZVP
ABC
5.96483 4.55673 3.08307

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.150
H2 0.000 0.512 -1.026
H3 0.000 -0.512 -1.026
H4 -1.068 0.000 0.651
H5 1.068 0.000 0.651

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.28301.28301.17911.1791
H21.28301.02452.05272.0527
H31.28301.02452.05272.0527
H41.17912.05272.05272.1351
H51.17912.05272.05272.1351

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 47.065 H2 B1 H4 112.904
H2 B1 H5 112.904 H3 B1 H4 112.904
H3 B1 H5 112.904 H4 B1 H5 129.763
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability