return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for BH4 (borohydride)

using model chemistry: MP2=FULL/6-31G

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=FULL/6-31G
 hartrees
Energy at 0K-26.934743
Energy at 298.15K-26.937518
HF Energy-26.865357
Nuclear repulsion energy10.312677
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=FULL/6-31G
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 2695 2561 40.91      
2 A1 2124 2018 116.16      
3 A1 1302 1237 57.65      
4 A1 752 715 33.68      
5 A2 890 846 0.00      
6 B1 2820 2679 98.71      
7 B1 1115 1059 1.47      
8 B2 2009 1909 1.43      
9 B2 785 746 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 7246.8 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 6885.2 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=FULL/6-31G
ABC
5.84735 4.44776 3.06020

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.146
H2 0.000 0.537 -1.029
H3 0.000 -0.537 -1.029
H4 -1.068 0.000 0.665
H5 1.068 0.000 0.665

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.29171.29171.18791.1879
H21.29171.07492.07342.0734
H31.29171.07492.07342.0734
H41.18792.07342.07342.1368
H51.18792.07342.07342.1368

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 49.176 H2 B1 H4 113.419
H2 B1 H5 113.419 H3 B1 H4 113.419
H3 B1 H5 113.419 H4 B1 H5 128.165
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability