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All results from a given calculation for BH2 (boron dihydride)

using model chemistry: CCD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at CCD/cc-pVTZ
 hartrees
Energy at 0K-25.860517
Energy at 298.15K-25.860383
HF Energy-25.760333
Nuclear repulsion energy4.703600
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 CCD/cc-pVTZ
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 2604 2432 11.47      
2 A1 1026 958 11.59      
3 B2 2769 2585 97.00      

Unscaled Zero Point Vibrational Energy (zpe) 3199.8 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 2987.6 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 CCD/cc-pVTZ
ABC
37.49107 7.29726 6.10833

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.147
H2 0.000 1.071 -0.367
H3 0.000 -1.071 -0.367

Atom - Atom Distances (Å)
  B1 H2 H3
B11.18741.1874
H21.18742.1411
H31.18742.1411

picture of boron dihydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 128.730
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability