return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: BLYP/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 BLYP/6-31G(2df,p)
 hartrees
Energy at 0K-25.910235
Energy at 298.15K-25.910093
HF Energy-25.910235
Nuclear repulsion energy4.666488
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 BLYP/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 2535 2521 6.55      
2 A1 984 979 8.86      
3 B2 2700 2685 104.48      

Unscaled Zero Point Vibrational Energy (zpe) 3109.2 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 3092.1 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 BLYP/6-31G(2df,p)
ABC
36.59871 7.19540 6.01319

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/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 1.078 -0.371
H3 0.000 -1.078 -0.371

Atom - Atom Distances (Å)
  B1 H2 H3
B11.19691.1969
H21.19692.1562
H31.19692.1562

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 128.505
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.046      
2 H 0.023      
3 H 0.023      


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 -0.390 0.390
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.448 0.000 0.000
y 0.000 -7.957 0.000
z 0.000 0.000 -8.807
Traceless
 xyz
x 1.934 0.000 0.000
y 0.000 -0.330 0.000
z 0.000 0.000 -1.604
Polar
3z2-r2-3.209
x2-y21.509
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.020 0.000 0.000
y 0.000 2.505 0.000
z 0.000 0.000 1.765


<r2> (average value of r2) Å2
<r2> 7.543
(<r2>)1/2 2.747