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All results from a given calculation for BH4 (borohydride)

using model chemistry: QCISD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-27.064738
Energy at 298.15K-27.067560
HF Energy-26.904700
Nuclear repulsion energy10.372912
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/cc-pVTZ
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 2656 2538 34.80      
2 A1 2167 2070 100.93      
3 A1 1410 1348 59.44      
4 A1 1019 974 0.81      
5 A2 842 804 0.00      
6 B1 2778 2655 79.41      
7 B1 1073 1025 1.27      
8 B2 2063 1971 0.06      
9 B2 735 702 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 7371.7 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 7043.7 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 QCISD/cc-pVTZ
ABC
5.91482 4.52838 3.06590

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.151
H2 0.000 0.516 -1.029
H3 0.000 -0.516 -1.029
H4 -1.071 0.000 0.651
H5 1.071 0.000 0.651

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.28771.28771.18231.1823
H21.28771.03252.05842.0584
H31.28771.03252.05842.0584
H41.18232.05842.05842.1424
H51.18232.05842.05842.1424

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 47.266 H2 B1 H4 112.815
H2 B1 H5 112.815 H3 B1 H4 112.815
H3 B1 H5 112.815 H4 B1 H5 129.919
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability