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All results from a given calculation for BH4 (borohydride)

using model chemistry: QCISD(TQ)=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-27.039187
Energy at 298.15K-27.042034
HF Energy-26.894519
Nuclear repulsion energy10.423961
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/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2714 2714        
2 A1 2250 2250        
3 A1 1446 1446        
4 A1 1054 1054        
5 A2 887 887        
6 B1 2836 2836        
7 B1 1095 1095        
8 B2 2096 2096        
9 B2 753 753        

Unscaled Zero Point Vibrational Energy (zpe) 7566.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7566.1 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/6-31+G**
ABC
5.98045 4.57815 3.08730

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.149
H2 0.000 0.508 -1.024
H3 0.000 -0.508 -1.024
H4 -1.068 0.000 0.651
H5 1.068 0.000 0.651

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.27911.27911.17961.1796
H21.27911.01622.05052.0505
H31.27911.01622.05052.0505
H41.17962.05052.05052.1357
H51.17962.05052.05052.1357

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 46.807 H2 B1 H4 112.951
H2 B1 H5 112.951 H3 B1 H4 112.951
H3 B1 H5 112.951 H4 B1 H5 129.711
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability