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

using model chemistry: B3LYP/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 B3LYP/6-31G(2df,p)
 hartrees
Energy at 0K-25.937343
Energy at 298.15K-25.937205
HF Energy-25.937343
Nuclear repulsion energy4.691297
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 B3LYP/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 2592 2501 6.49      
2 A1 1009 974 9.64      
3 B2 2757 2660 102.59      

Unscaled Zero Point Vibrational Energy (zpe) 3178.8 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 3067.6 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 B3LYP/6-31G(2df,p)
ABC
36.96001 7.27335 6.07738

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.148
H2 0.000 1.072 -0.370
H3 0.000 -1.072 -0.370

Atom - Atom Distances (Å)
  B1 H2 H3
B11.19061.1906
H21.19062.1446
H31.19062.1446

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 128.484
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.055      
2 H 0.027      
3 H 0.027      


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 -0.389 0.389
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.412 0.000 0.000
y 0.000 -7.962 0.000
z 0.000 0.000 -8.806
Traceless
 xyz
x 1.972 0.000 0.000
y 0.000 -0.352 0.000
z 0.000 0.000 -1.619
Polar
3z2-r2-3.238
x2-y21.549
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.004 0.000 0.000
y 0.000 2.466 0.000
z 0.000 0.000 1.741


<r2> (average value of r2) Å2
<r2> 7.508
(<r2>)1/2 2.740