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All results from a given calculation for BH4 (borohydride)

using model chemistry: QCISD/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/6-31G**
 hartrees
Energy at 0K-27.028856
Energy at 298.15K-27.031710
HF Energy-26.893037
Nuclear repulsion energy10.423097
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/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 2725 2565 41.18      
2 A1 2243 2111 111.35      
3 A1 1439 1355 67.28      
4 A1 1054 992 1.62      
5 A2 894 842 0.00      
6 B1 2847 2681 85.01      
7 B1 1102 1037 1.83      
8 B2 2106 1983 1.79      
9 B2 772 727 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 7591.0 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 7146.2 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/6-31G**
ABC
5.95913 4.57746 3.10297

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.147
H2 0.000 0.517 -1.020
H3 0.000 -0.517 -1.020
H4 -1.066 0.000 0.653
H5 1.066 0.000 0.653

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.27681.27681.17961.1796
H21.27681.03472.04982.0498
H31.27681.03472.04982.0498
H41.17962.04982.04982.1315
H51.17962.04982.04982.1315

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 47.804 H2 B1 H4 113.068
H2 B1 H5 113.068 H3 B1 H4 113.068
H3 B1 H5 113.068 H4 B1 H5 129.245
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability