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

using model chemistry: CID/6-31G*

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/6-31G*
 hartrees
Energy at 0K-25.818755
Energy at 298.15K-25.818624
HF Energy-25.749600
Nuclear repulsion energy4.682758
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/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 2644 2442 9.02      
2 A1 1059 978 13.71      
3 B2 2803 2589 101.89      

Unscaled Zero Point Vibrational Energy (zpe) 3252.9 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 3004.7 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/6-31G*
ABC
36.03053 7.28190 6.05763

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/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 1.072 -0.374
H3 0.000 -1.072 -0.374

Atom - Atom Distances (Å)
  B1 H2 H3
B11.19301.1930
H21.19302.1434
H31.19302.1434

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 127.884
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability