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

using model chemistry: ROHF/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 ROHF/6-31+G**
 hartrees
Energy at 0K-25.752563
Energy at 298.15K-25.752443
HF Energy-25.752563
Nuclear repulsion energy4.716807
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 ROHF/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 2706 2316 29.05      
2 A1 1127 965 31.33      
3 B2 2847 2437 151.38      

Unscaled Zero Point Vibrational Energy (zpe) 3339.9 cm-1
Scaled (by 0.8559) Zero Point Vibrational Energy (zpe) 2858.6 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 ROHF/6-31+G**
ABC
35.54884 7.43531 6.14916

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.151
H2 0.000 1.061 -0.377
H3 0.000 -1.061 -0.377

Atom - Atom Distances (Å)
  B1 H2 H3
B11.18451.1845
H21.18452.1212
H31.18452.1212

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 127.104
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.111      
2 H -0.055      
3 H -0.055      


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 -0.349 0.349
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.589 0.000 0.000
y 0.000 -8.658 -0.000
z 0.000 -0.000 -9.398
Traceless
 xyz
x 2.438 0.000 0.000
y 0.000 -0.664 -0.000
z 0.000 -0.000 -1.775
Polar
3z2-r2-3.549
x2-y22.068
xy0.000
xz0.000
yz-0.000


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


<r2> (average value of r2) Å2
<r2> 7.778
(<r2>)1/2 2.789