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: B2PLYP=FULLultrafine/6-311G**

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/6-311G**
 hartrees
Energy at 0K-27.107157
Energy at 298.15K 
HF Energy-27.063132
Nuclear repulsion energy10.370901
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/6-311G**
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 2660 2660 37.35      
2 A1 2152 2152 93.86      
3 A1 1369 1369 50.71      
4 A1 992 992 1.44      
5 A2 778 778 0.00      
6 B1 2777 2777 85.66      
7 B1 1066 1066 0.78      
8 B2 2015 2015 0.35      
9 B2 756 756 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7281.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7281.8 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/6-311G**
ABC
5.90207 4.51103 3.08838

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.147
H2 0.000 0.531 -1.024
H3 0.000 -0.531 -1.024
H4 -1.066 0.000 0.656
H5 1.066 0.000 0.656

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.28601.28601.18091.1809
H21.28601.06112.05932.0593
H31.28601.06112.05932.0593
H41.18092.05932.05932.1312
H51.18092.05932.05932.1312

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 48.732 H2 B1 H4 113.114
H2 B1 H5 113.114 H3 B1 H4 113.114
H3 B1 H5 113.114 H4 B1 H5 128.945
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability