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All results from a given calculation for BH4 (borohydride)

using model chemistry: MP4/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at MP4/aug-cc-pVDZ
 hartrees
Energy at 0K-27.038580
Energy at 298.15K-27.041385
HF Energy-26.894420
Nuclear repulsion energy10.236807
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 MP4/6-31G*
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 2690 2628        
2 A1 2184 2134        
3 A1 1296 1266        
4 A1 879 859        
5 A2 829 810        
6 B1 2810 2745        
7 B1 1095 1069        
8 B2 2076 2028        
9 B2 789 771        

Unscaled Zero Point Vibrational Energy (zpe) 7324.1 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 7154.9 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 MP4/aug-cc-pVDZ
ABC
5.75445 4.41051 2.99064

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.152
H2 0.000 0.526 -1.041
H3 0.000 -0.526 -1.041
H4 -1.085 0.000 0.660
H5 1.085 0.000 0.660

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.30451.30451.19771.1977
H21.30451.05182.08522.0852
H31.30451.05182.08522.0852
H41.19772.08522.08522.1696
H51.19772.08522.08522.1696

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 47.547 H2 B1 H4 112.819
H2 B1 H5 112.819 H3 B1 H4 112.819
H3 B1 H5 112.819 H4 B1 H5 129.852
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability