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All results from a given calculation for BH4 (borohydride)

using model chemistry: MP2/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at MP2/aug-cc-pVQZ
 hartrees
Energy at 0K-27.052080
Energy at 298.15K-27.054907
HF Energy-26.906971
Nuclear repulsion energy10.421338
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 MP2/aug-cc-pVQZ
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 2698 2563 32.05      
2 A1 2225 2113 96.34      
3 A1 1468 1394 52.32      
4 A1 1051 998 0.02      
5 A2 849 807 0.00      
6 B1 2824 2682 74.21      
7 B1 1072 1018 1.12      
8 B2 2127 2020 0.10      
9 B2 727 690 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 7520.5 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 7142.2 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 MP2/aug-cc-pVQZ
ABC
5.97832 4.57735 3.08108

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.152
H2 0.000 0.506 -1.027
H3 0.000 -0.506 -1.027
H4 -1.069 0.000 0.646
H5 1.069 0.000 0.646

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.28291.28291.17781.1778
H21.28291.01162.04902.0490
H31.28291.01162.04902.0490
H41.17782.04902.04902.1383
H51.17782.04902.04902.1383

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 46.439 H2 B1 H4 112.677
H2 B1 H5 112.677 H3 B1 H4 112.677
H3 B1 H5 112.677 H4 B1 H5 130.392
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability