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

using model chemistry: B3LYP/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 B3LYP/6-31G**
 hartrees
Energy at 0K-25.936488
Energy at 298.15K-25.936351
HF Energy-25.936488
Nuclear repulsion energy4.689334
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**
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 2600 2498 8.42      
2 A1 1018 978 12.12      
3 B2 2761 2653 111.47      

Unscaled Zero Point Vibrational Energy (zpe) 3189.3 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 3064.3 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**
ABC
36.50935 7.28552 6.07353

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/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 1.071 -0.372
H3 0.000 -1.071 -0.372

Atom - Atom Distances (Å)
  B1 H2 H3
B11.19121.1912
H21.19122.1428
H31.19122.1428

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 128.171
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.051      
2 H -0.025      
3 H -0.025      


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 -0.365 0.365
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.384 0.000 0.000
y 0.000 -8.030 0.000
z 0.000 0.000 -8.794
Traceless
 xyz
x 2.028 0.000 0.000
y 0.000 -0.441 0.000
z 0.000 0.000 -1.587
Polar
3z2-r2-3.174
x2-y21.646
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.773 0.000 0.000
y 0.000 2.460 0.000
z 0.000 0.000 1.508


<r2> (average value of r2) Å2
<r2> 7.515
(<r2>)1/2 2.741