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All results from a given calculation for BH4 (borohydride)

using model chemistry: QCISD(TQ)=FULL/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 QCISD(TQ)=FULL/6-31G*
 hartrees
Energy at 0K-27.002546
Energy at 298.15K-27.005328
HF Energy-26.884075
Nuclear repulsion energy10.323822
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 QCISD(TQ)=FULL/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 2674 2674        
2 A1 2159 2159        
3 A1 1286 1286        
4 A1 877 877        
5 A2 808 808        
6 B1 2792 2792        
7 B1 1091 1091        
8 B2 2031 2031        
9 B2 783 783        

Unscaled Zero Point Vibrational Energy (zpe) 7250.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7250.3 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 QCISD(TQ)=FULL/6-31G*
ABC
5.73602 4.49400 3.11314

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.139
H2 0.000 0.562 -1.011
H3 0.000 -0.562 -1.011
H4 -1.069 0.000 0.663
H5 1.069 0.000 0.663

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.28041.28041.18991.1899
H21.28041.12482.06402.0640
H31.28041.12482.06402.0640
H41.18992.06402.06402.1371
H51.18992.06402.06402.1371

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 52.110 H2 B1 H4 113.288
H2 B1 H5 113.288 H3 B1 H4 113.288
H3 B1 H5 113.288 H4 B1 H5 127.783
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability