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All results from a given calculation for BH4 (borohydride)

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-26.577423
Energy at 298.15K-26.580154
HF Energy-26.536814
Nuclear repulsion energy10.400206
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/STO-3G
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 3098 2701 8.60      
2 A1 2508 2187 27.61      
3 A1 1533 1337 26.75      
4 A1 1292 1126 0.83      
5 A2 695 606 0.00      
6 B1 3234 2820 10.91      
7 B1 1272 1109 1.14      
8 B2 2069 1804 301.44      
9 B2 753 657 30.29      

Unscaled Zero Point Vibrational Energy (zpe) 8227.5 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 7173.6 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/STO-3G
ABC
5.42153 4.42655 3.46103

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.105
H2 0.000 0.713 -0.937
H3 0.000 -0.713 -0.937
H4 -1.017 0.000 0.675
H5 1.017 0.000 0.675

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.26241.26241.16641.1664
H21.26241.42522.03552.0355
H31.26241.42522.03552.0355
H41.16642.03552.03552.0346
H51.16642.03552.03552.0346

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 68.733 H2 B1 H4 113.817
H2 B1 H5 113.817 H3 B1 H4 113.817
H3 B1 H5 113.817 H4 B1 H5 121.423
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability