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

using model chemistry: CCSD/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 CCSD/6-31G**
 hartrees
Energy at 0K-25.836075
Energy at 298.15K-25.835949
HF Energy-25.751799
Nuclear repulsion energy4.713552
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 CCSD/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2668 2488        
2 A1 1081 1008        
3 B2 2824 2634        

Unscaled Zero Point Vibrational Energy (zpe) 3286.3 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 3064.8 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 CCSD/6-31G**
ABC
36.21556 7.39096 6.13825

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.149
H2 0.000 1.064 -0.373
H3 0.000 -1.064 -0.373

Atom - Atom Distances (Å)
  B1 H2 H3
B11.18521.1852
H21.18522.1275
H31.18522.1275

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 127.664
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability