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: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-26.995655
Energy at 298.15K-26.998448
HF Energy-26.884030
Nuclear repulsion energy10.337531
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 MP4/6-31G*
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 2690 2568        
2 A1 2184 2085        
3 A1 1296 1238        
4 A1 879 839        
5 A2 829 792        
6 B1 2810 2683        
7 B1 1095 1045        
8 B2 2076 1982        
9 B2 789 753        

Unscaled Zero Point Vibrational Energy (zpe) 7324.1 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 6993.1 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 MP4/6-31G*
ABC
5.76384 4.51112 3.10935

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.141
H2 0.000 0.555 -1.012
H3 0.000 -0.555 -1.012
H4 -1.069 0.000 0.661
H5 1.069 0.000 0.661

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.27951.27951.18911.1891
H21.27951.10922.06172.0617
H31.27951.10922.06172.0617
H41.18912.06172.06172.1386
H51.18912.06172.06172.1386

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 51.375 H2 B1 H4 113.214
H2 B1 H5 113.214 H3 B1 H4 113.214
H3 B1 H5 113.214 H4 B1 H5 128.124
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability