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All results from a given calculation for BH4 (borohydride)

using model chemistry: CCSD(T)/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 CCSD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-27.040230
Energy at 298.15K-27.043026
HF Energy-26.894414
Nuclear repulsion energy10.225785
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)/aug-cc-pVDZ
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 2622 2524        
2 A1 2153 2072        
3 A1 1374 1322        
4 A1 991 954        
5 A2 810 779        
6 B1 2742 2639        
7 B1 1042 1003        
8 B2 2007 1931        
9 B2 723 696        

Unscaled Zero Point Vibrational Energy (zpe) 7231.6 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 6960.5 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)/aug-cc-pVDZ
ABC
5.73468 4.40045 2.99014

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/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 0.530 -1.041
H3 0.000 -0.530 -1.041
H4 -1.085 0.000 0.661
H5 1.085 0.000 0.661

Atom - Atom Distances (Å)
  B1 H2 H3 H4 H5
B11.30521.30521.19871.1987
H21.30521.06022.08712.0871
H31.30521.06022.08712.0871
H41.19872.08712.08712.1702
H51.19872.08712.08712.1702

picture of borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 47.924 H2 B1 H4 112.854
H2 B1 H5 112.854 H3 B1 H4 112.854
H3 B1 H5 112.854 H4 B1 H5 129.696
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability