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All results from a given calculation for BH4 (borohydride)

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-31G**
 hartrees
Energy at 0K-27.094299
Energy at 298.15K 
HF Energy-27.056094
Nuclear repulsion energy10.393870
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 B2PLYP=FULLultrafine/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 2706 2706 40.66      
2 A1 2191 2191 97.76      
3 A1 1387 1387 51.69      
4 A1 1019 1019 2.32      
5 A2 797 797 0.00      
6 B1 2825 2825 86.14      
7 B1 1090 1090 0.95      
8 B2 2051 2051 2.26      
9 B2 777 777 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 7421.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7421.4 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 B2PLYP=FULLultrafine/6-31G**
ABC
5.89217 4.54407 3.11579

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.144
H2 0.000 0.537 -1.016
H3 0.000 -0.537 -1.016
H4 -1.064 0.000 0.657
H5 1.064 0.000 0.657

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.27821.27821.18081.1808
H21.27821.07302.05372.0537
H31.27821.07302.05372.0537
H41.18082.05372.05372.1275
H51.18082.05372.05372.1275

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 49.636 H2 B1 H4 113.206
H2 B1 H5 113.206 H3 B1 H4 113.206
H3 B1 H5 113.206 H4 B1 H5 128.539
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability