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

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at G2
 hartrees
Energy at 0K-25.857208
Energy at 298.15K-25.853395
HF Energy-25.749688
Nuclear repulsion energy4.714408
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 HF/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 2728 2570 17.28      
2 A1 1127 1062 27.32      
3 B2 2866 2701 153.70      

Unscaled Zero Point Vibrational Energy (zpe) 3360.4 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3166.1 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 MP2=FULL/6-31G*
ABC
36.10107 7.35482 6.11003

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.150
H2 0.000 1.066 -0.374
H3 0.000 -1.066 -0.374

Atom - Atom Distances (Å)
  B1 H2 H3
B11.18791.1879
H21.18792.1327
H31.18792.1327

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 126.704
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability