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All results from a given calculation for BH4 (borohydride)

using model chemistry: MP2=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 MP2=FULL/3-21G
 hartrees
Energy at 0K-26.794315
Energy at 298.15K-26.797115
HF Energy-26.724792
Nuclear repulsion energy10.338146
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 MP2=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 2714 2591 25.75      
2 A1 2136 2040 107.48      
3 A1 1323 1264 75.32      
4 A1 816 779 41.80      
5 A2 932 890 0.00      
6 B1 2847 2718 67.32      
7 B1 1113 1063 0.96      
8 B2 2066 1973 5.69      
9 B2 755 721 1.32      

Unscaled Zero Point Vibrational Energy (zpe) 7351.3 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 7019.0 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 MP2=FULL/3-21G
ABC
5.91357 4.48080 3.03832

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.150
H2 0.000 0.514 -1.035
H3 0.000 -0.514 -1.035
H4 -1.072 0.000 0.660
H5 1.072 0.000 0.660

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.29131.29131.18761.1876
H21.29131.02772.07032.0703
H31.29131.02772.07032.0703
H41.18762.07032.07032.1450
H51.18762.07032.07032.1450

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 46.901 H2 B1 H4 113.202
H2 B1 H5 113.202 H3 B1 H4 113.202
H3 B1 H5 113.202 H4 B1 H5 129.137
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability