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All results from a given calculation for BH4 (borohydride)

using model chemistry: MP3=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 MP3=FULL/6-31G
 hartrees
Energy at 0K-26.949995
Energy at 298.15K-26.952763
HF Energy-26.865244
Nuclear repulsion energy10.285987
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 MP3=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 2668 2668 37.65      
2 A1 2107 2107 111.14      
3 A1 1286 1286 55.24      
4 A1 761 761 30.93      
5 A2 875 875 0.00      
6 B1 2793 2793 92.26      
7 B1 1105 1105 1.16      
8 B2 2002 2002 0.81      
9 B2 775 775 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 7185.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7185.9 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 MP3=FULL/6-31G
ABC
5.80948 4.43126 3.04296

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/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 0.538 -1.031
H3 0.000 -0.538 -1.031
H4 -1.073 0.000 0.665
H5 1.073 0.000 0.665

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.29491.29491.19131.1913
H21.29491.07572.07782.0778
H31.29491.07572.07782.0778
H41.19132.07782.07782.1451
H51.19132.07782.07782.1451

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 49.081 H2 B1 H4 113.321
H2 B1 H5 113.321 H3 B1 H4 113.321
H3 B1 H5 113.321 H4 B1 H5 128.405
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability