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All results from a given calculation for BH4 (borohydride)

using model chemistry: MP2/CEP-121G

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-121G
 hartrees
Energy at 0K-4.941320
Energy at 298.15K-4.944032
HF Energy-4.875756
Nuclear repulsion energy6.798749
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-121G
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 2607 2544 51.23      
2 A1 2068 2018 151.98      
3 A1 1252 1222 50.63      
4 A1 646 630 25.66      
5 A2 881 860 0.00      
6 B1 2752 2686 123.53      
7 B1 1069 1043 2.59      
8 B2 1887 1841 2.51      
9 B2 750 732 0.41      

Unscaled Zero Point Vibrational Energy (zpe) 6955.2 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 6788.3 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 MP2/CEP-121G
ABC
5.69194 4.31914 2.96857

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.156
H2 0.000 0.542 -1.050
H3 0.000 -0.542 -1.050
H4 -1.084 0.000 0.661
H5 1.084 0.000 0.661

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.32181.32181.19581.1958
H21.32181.08482.09632.0963
H31.32181.08482.09632.0963
H41.19582.09632.09632.1681
H51.19582.09632.09632.1681

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 48.452 H2 B1 H4 112.643
H2 B1 H5 112.643 H3 B1 H4 112.643
H3 B1 H5 112.643 H4 B1 H5 130.056
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability