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All results from a given calculation for BH4 (borohydride)

using model chemistry: CCSD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at CCSD(T)/6-31G*
 hartrees
Energy at 0K-26.997565
Energy at 298.15K-27.000342
HF Energy-26.884062
Nuclear repulsion energy10.320416
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 CCSD(T)/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 2673 2572        
2 A1 2158 2076        
3 A1 1286 1237        
4 A1 874 840        
5 A2 798 768        
6 B1 2792 2686        
7 B1 1091 1050        
8 B2 2026 1949        
9 B2 784 755        

Unscaled Zero Point Vibrational Energy (zpe) 7241.1 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 6966.7 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 CCSD(T)/6-31G*
ABC
5.73350 4.49133 3.11000

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.140
H2 0.000 0.562 -1.012
H3 0.000 -0.562 -1.012
H4 -1.069 0.000 0.663
H5 1.069 0.000 0.663

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.28101.28101.19031.1903
H21.28101.12392.06472.0647
H31.28101.12392.06472.0647
H41.19032.06472.06472.1381
H51.19032.06472.06472.1381

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 52.041 H2 B1 H4 113.275
H2 B1 H5 113.275 H3 B1 H4 113.275
H3 B1 H5 113.275 H4 B1 H5 127.829
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability