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All results from a given calculation for BH4 (borohydride)

using model chemistry: QCISD(T)/cc-pVDZ

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(T)/cc-pVDZ
 hartrees
Energy at 0K-27.034291
Energy at 298.15K-27.037098
HF Energy-26.893111
Nuclear repulsion energy10.205649
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(T)/cc-pVDZ
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 2641 2517        
2 A1 2183 2081        
3 A1 1365 1301        
4 A1 992 945        
5 A2 822 784        
6 B1 2765 2635        
7 B1 1053 1004        
8 B2 2003 1909        
9 B2 741 706        

Unscaled Zero Point Vibrational Energy (zpe) 7282.7 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 6941.1 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(T)/cc-pVDZ
ABC
5.70034 4.38446 2.98562

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.151
H2 0.000 0.535 -1.041
H3 0.000 -0.535 -1.041
H4 -1.086 0.000 0.663
H5 1.086 0.000 0.663

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.30651.30651.20121.2012
H21.30651.07092.09072.0907
H31.30651.07092.09072.0907
H41.20122.09072.09072.1730
H51.20122.09072.09072.1730

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 48.392 H2 B1 H4 112.895
H2 B1 H5 112.895 H3 B1 H4 112.895
H3 B1 H5 112.895 H4 B1 H5 129.506
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability