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: HF/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at HF/6-31+G**
 hartrees
Energy at 0K-25.753613
Energy at 298.15K-25.753490
HF Energy-25.753613
Nuclear repulsion energy4.717670
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 HF/6-31+G**
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 2707 2448 27.11      
2 A1 1104 998 29.17      
3 B2 2850 2577 145.42      

Unscaled Zero Point Vibrational Energy (zpe) 3330.5 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 3011.4 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 HF/6-31+G**
ABC
36.09999 7.41246 6.14973

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31+G**

Point Group is C2v

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.108      
2 H -0.054      
3 H -0.054      


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 -0.356 0.356
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.584 0.000 0.000
y 0.000 -8.639 -0.005
z 0.000 -0.005 -9.405
Traceless
 xyz
x 2.438 0.000 0.000
y 0.000 -0.645 -0.005
z 0.000 -0.005 -1.793
Polar
3z2-r2-3.586
x2-y22.056
xy0.000
xz0.000
yz-0.005


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.791 0.000 0.000
y 0.000 2.595 0.016
z 0.000 0.016 1.987


<r2> (average value of r2) Å2
<r2> 7.775
(<r2>)1/2 2.788