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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at CBS-Q
 hartrees
Energy at 0K-25.855887
Energy at 298.15K-25.852076
HF Energy-25.749301
Nuclear repulsion energy4.692975
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 CBS-Q
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 2694 2694 13.68      
2 A1 1114 1114 22.31      
3 B2 2839 2839 146.90      

Unscaled Zero Point Vibrational Energy (zpe) 3323.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3323.6 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 CBS-Q
ABC
35.39855 7.27088 6.03192

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.154
H2 0.000 1.062 -0.384
H3 0.000 -1.062 -0.384

Atom - Atom Distances (Å)
  B1 H2 H3
B11.19081.1908
H21.19082.1249
H31.19082.1249

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 126.303
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability