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/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-27.012973
Energy at 298.15K-27.015835
HF Energy-26.894466
Nuclear repulsion energy10.451949
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/6-31+G**
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 2753 2586 39.80      
2 A1 2292 2153 107.00      
3 A1 1479 1389 66.69      
4 A1 1075 1009 0.85      
5 A2 908 853 0.00      
6 B1 2877 2702 93.71      
7 B1 1106 1039 1.44      
8 B2 2151 2020 0.47      
9 B2 764 717 0.30      

Unscaled Zero Point Vibrational Energy (zpe) 7702.0 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 7233.7 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/6-31+G**
ABC
6.01927 4.60284 3.09982

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.149
H2 0.000 0.504 -1.022
H3 0.000 -0.504 -1.022
H4 -1.065 0.000 0.650
H5 1.065 0.000 0.650

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.27551.27551.17711.1771
H21.27551.00842.04582.0458
H31.27551.00842.04582.0458
H41.17712.04582.04582.1309
H51.17712.04582.04582.1309

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 46.568 H2 B1 H4 112.986
H2 B1 H5 112.986 H3 B1 H4 112.986
H3 B1 H5 112.986 H4 B1 H5 129.681
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability