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

using model chemistry: B3LYP/3-21G

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/3-21G
 hartrees
Energy at 0K-25.787752
Energy at 298.15K-25.787612
HF Energy-25.787752
Nuclear repulsion energy4.677808
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/3-21G
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 2607 2516 7.24      
2 A1 994 959 13.95      
3 B2 2770 2673 92.74      

Unscaled Zero Point Vibrational Energy (zpe) 3185.7 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 3073.9 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/3-21G
ABC
36.71985 7.23278 6.04257

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.148
H2 0.000 1.075 -0.371
H3 0.000 -1.075 -0.371

Atom - Atom Distances (Å)
  B1 H2 H3
B11.19411.1941
H21.19412.1506
H31.19412.1506

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 128.463
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.026      
2 H 0.013      
3 H 0.013      


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 -0.452 0.452
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.682 0.000 0.000
y 0.000 -8.348 0.000
z 0.000 0.000 -9.235
Traceless
 xyz
x 2.110 0.000 0.000
y 0.000 -0.390 0.000
z 0.000 0.000 -1.720
Polar
3z2-r2-3.440
x2-y21.666
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.898 0.000 0.000
y 0.000 2.353 0.000
z 0.000 0.000 1.390


<r2> (average value of r2) Å2
<r2> 7.749
(<r2>)1/2 2.784