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All results from a given calculation for BH4 (borohydride)

using model chemistry: MP2/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-4.966724
Energy at 298.15K-4.969494
HF Energy-4.885633
Nuclear repulsion energy6.866412
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/CEP-31G*
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 2683 2547 68.90      
2 A1 2155 2046 158.65      
3 A1 1285 1220 44.50      
4 A1 779 740 24.85      
5 A2 892 847 0.00      
6 B1 2812 2670 125.31      
7 B1 1095 1039 2.91      
8 B2 2049 1945 6.40      
9 B2 768 729 3.78      

Unscaled Zero Point Vibrational Energy (zpe) 7258.7 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 6891.4 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/CEP-31G*
ABC
5.75686 4.44795 3.02750

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.150
H2 0.000 0.534 -1.032
H3 0.000 -0.534 -1.032
H4 -1.080 0.000 0.658
H5 1.080 0.000 0.658

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.29731.29731.19401.1940
H21.29731.06822.07612.0761
H31.29731.06822.07612.0761
H41.19402.07612.07612.1610
H51.19402.07612.07612.1610

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 48.625 H2 B1 H4 112.818
H2 B1 H5 112.818 H3 B1 H4 112.818
H3 B1 H5 112.818 H4 B1 H5 129.629
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability