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

using model chemistry: LSDA/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-25.729597
Energy at 298.15K-25.729445
HF Energy-25.729597
Nuclear repulsion energy4.643124
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 LSDA/6-31G(2df,p)
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 2526 2485 3.39      
2 A1 939 924 4.66      
3 B2 2702 2658 76.81      

Unscaled Zero Point Vibrational Energy (zpe) 3083.2 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 3033.8 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 LSDA/6-31G(2df,p)
ABC
36.55557 7.10988 5.95220

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.149
H2 0.000 1.085 -0.372
H3 0.000 -1.085 -0.372

Atom - Atom Distances (Å)
  B1 H2 H3
B11.20291.2029
H21.20292.1692
H31.20292.1692

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 128.747
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.118      
2 H 0.059      
3 H 0.059      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.426 0.426
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.588 0.000 0.000
y 0.000 -7.852 0.000
z 0.000 0.000 -8.905
Traceless
 xyz
x 1.791 0.000 0.000
y 0.000 -0.106 0.000
z 0.000 0.000 -1.685
Polar
3z2-r2-3.370
x2-y21.265
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.063 0.000 0.000
y 0.000 2.570 0.000
z 0.000 0.000 1.805


<r2> (average value of r2) Å2
<r2> 7.600
(<r2>)1/2 2.757