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

using model chemistry: CID/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 CID/cc-pVTZ
 hartrees
Energy at 0K-25.858553
Energy at 298.15K-25.858420
HF Energy-25.760341
Nuclear repulsion energy4.707460
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 CID/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 2614 2422 11.89      
2 A1 1031 955 11.85      
3 B2 2778 2574 98.28      

Unscaled Zero Point Vibrational Energy (zpe) 3211.3 cm-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 2975.2 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 CID/cc-pVTZ
ABC
37.47653 7.31244 6.11858

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/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 1.069 -0.367
H3 0.000 -1.069 -0.367

Atom - Atom Distances (Å)
  B1 H2 H3
B11.18651.1865
H21.18652.1389
H31.18652.1389

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 128.675
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability