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All results from a given calculation for BH4 (borohydride)

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-26.990972
Energy at 298.15K-26.993769
HF Energy-26.884080
Nuclear repulsion energy10.347719
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 CID/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 2702 2496 38.57      
2 A1 2193 2026 89.66      
3 A1 1300 1201 47.19      
4 A1 870 804 19.80      
5 A2 840 776 0.00      
6 B1 2821 2606 82.31      
7 B1 1101 1017 0.77      
8 B2 2079 1920 2.45      
9 B2 796 735 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 7351.1 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 6790.2 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 CID/6-31G*
ABC
5.77057 4.51828 3.12051

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.140
H2 0.000 0.557 -1.010
H3 0.000 -0.557 -1.010
H4 -1.067 0.000 0.661
H5 1.067 0.000 0.661

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.27751.27751.18791.1879
H21.27751.11372.05972.0597
H31.27751.11372.05972.0597
H41.18792.05972.05972.1347
H51.18792.05972.05972.1347

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 51.686 H2 B1 H4 113.271
H2 B1 H5 113.271 H3 B1 H4 113.271
H3 B1 H5 113.271 H4 B1 H5 127.922
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability