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All results from a given calculation for BH4 (borohydride)

using model chemistry: B2PLYP=FULLultrafine/3-21G*

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/3-21G*
 hartrees
Energy at 0K-26.914357
Energy at 298.15K 
HF Energy-26.891341
Nuclear repulsion energy10.313839
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/3-21G*
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 2701 2701 28.42      
2 A1 2091 2091 81.22      
3 A1 1264 1264 37.86      
4 A1 726 726 22.11      
5 A2 745 745 0.00      
6 B1 2823 2823 72.23      
7 B1 1093 1093 0.59      
8 B2 1958 1958 8.36      
9 B2 785 785 0.39      

Unscaled Zero Point Vibrational Energy (zpe) 7092.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7092.8 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/3-21G*
ABC
5.76461 4.44476 3.11556

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.139
H2 0.000 0.569 -1.015
H3 0.000 -0.569 -1.015
H4 -1.062 0.000 0.667
H5 1.062 0.000 0.667

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.28671.28671.18551.1855
H21.28671.13852.06862.0686
H31.28671.13852.06862.0686
H41.18552.06862.06862.1230
H51.18552.06862.06862.1230

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 52.514 H2 B1 H4 113.533
H2 B1 H5 113.533 H3 B1 H4 113.533
H3 B1 H5 113.533 H4 B1 H5 127.125
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability