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All results from a given calculation for BH4 (borohydride)

using model chemistry: MP3/TZVP

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/TZVP
 hartrees
Energy at 0K-27.041101
Energy at 298.15K-27.043947
HF Energy-26.902346
Nuclear repulsion energy10.392743
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/TZVP
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 2706 2531 33.44      
2 A1 2226 2082 102.19      
3 A1 1437 1344 58.22      
4 A1 1040 972 0.53      
5 A2 881 824 0.00      
6 B1 2831 2648 81.21      
7 B1 1089 1019 1.75      
8 B2 2099 1963 0.18      
9 B2 754 706 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 7532.1 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 7044.0 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/TZVP
ABC
5.94876 4.54342 3.07231

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.151
H2 0.000 0.512 -1.028
H3 0.000 -0.512 -1.028
H4 -1.069 0.000 0.651
H5 1.069 0.000 0.651

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.28541.28541.18061.1806
H21.28541.02422.05572.0557
H31.28541.02422.05572.0557
H41.18062.05572.05572.1388
H51.18062.05572.05572.1388

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 46.956 H2 B1 H4 112.870
H2 B1 H5 112.870 H3 B1 H4 112.870
H3 B1 H5 112.870 H4 B1 H5 129.861
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability