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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-26.951332
Energy at 298.15K-26.954083
HF Energy-26.865249
Nuclear repulsion energy10.267616
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 2653 2481 37.49      
2 A1 2083 1948 111.56      
3 A1 1271 1189 52.94      
4 A1 730 682 32.95      
5 A2 864 808 0.00      
6 B1 2775 2595 92.51      
7 B1 1101 1030 1.18      
8 B2 1973 1845 0.77      
9 B2 773 723 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 7111.5 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 6650.7 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 CID/6-31G
ABC
5.77224 4.41549 3.04253

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 0.146
H2 0.000 0.545 -1.031
H3 0.000 -0.545 -1.031
H4 -1.073 0.000 0.666
H5 1.073 0.000 0.666

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.29651.29651.19281.1928
H21.29651.09012.08042.0804
H31.29651.09012.08042.0804
H41.19282.08042.08042.1464
H51.19282.08042.08042.1464

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 49.721 H2 B1 H4 113.323
H2 B1 H5 113.323 H3 B1 H4 113.323
H3 B1 H5 113.323 H4 B1 H5 128.257
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability