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All results from a given calculation for BH4 (borohydride)

using model chemistry: MP3=FULL/3-21G*

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/3-21G*
 hartrees
Energy at 0K-26.809346
Energy at 298.15K-26.812138
HF Energy-26.724697
Nuclear repulsion energy10.312305
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/3-21G*
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 2688 2688 23.22      
2 A1 2116 2116 104.18      
3 A1 1311 1311 71.97      
4 A1 830 830 35.65      
5 A2 919 919 0.00      
6 B1 2821 2821 61.65      
7 B1 1104 1104 0.70      
8 B2 2050 2050 4.47      
9 B2 743 743 1.91      

Unscaled Zero Point Vibrational Energy (zpe) 7290.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7290.4 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/3-21G*
ABC
5.87656 4.46487 3.02086

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.151
H2 0.000 0.514 -1.038
H3 0.000 -0.514 -1.038
H4 -1.077 0.000 0.659
H5 1.077 0.000 0.659

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.29511.29511.19051.1905
H21.29511.02742.07422.0742
H31.29511.02742.07422.0742
H41.19052.07422.07422.1534
H51.19052.07422.07422.1534

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 46.738 H2 B1 H4 113.057
H2 B1 H5 113.057 H3 B1 H4 113.057
H3 B1 H5 113.057 H4 B1 H5 129.490
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability