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All results from a given calculation for BH4 (borohydride)

using model chemistry: MP3/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 MP3/cc-pVTZ
 hartrees
Energy at 0K-27.061148
Energy at 298.15K-27.063978
HF Energy-26.904661
Nuclear repulsion energy10.394268
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/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2682 2534 32.46      
2 A1 2204 2082 97.78      
3 A1 1448 1368 55.69      
4 A1 1041 983 0.06      
5 A2 854 806 0.00      
6 B1 2807 2652 75.65      
7 B1 1075 1016 1.12      
8 B2 2104 1988 0.11      
9 B2 731 691 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 7472.9 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 7059.7 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 MP3/cc-pVTZ
ABC
5.94743 4.55008 3.06851

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.152
H2 0.000 0.509 -1.029
H3 0.000 -0.509 -1.029
H4 -1.071 0.000 0.648
H5 1.071 0.000 0.648

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.28661.28661.18011.1801
H21.28661.01862.05422.0542
H31.28661.01862.05422.0542
H41.18012.05422.05422.1418
H51.18012.05422.05422.1418

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 46.638 H2 B1 H4 112.696
H2 B1 H5 112.696 H3 B1 H4 112.696
H3 B1 H5 112.696 H4 B1 H5 130.311
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability