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 BH3 (boron trihydride)

using model chemistry: PBEPBE/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at PBEPBE/STO-3G
 hartrees
Energy at 0K-26.223182
Energy at 298.15K-26.224618
HF Energy-26.223182
Nuclear repulsion energy7.502229
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 PBEPBE/STO-3G
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' 2847 2601 0.00      
2 A2" 1212 1108 113.05      
3 E' 3075 2810 10.47      
3 E' 3075 2810 10.46      
4 E' 1331 1216 13.63      
4 E' 1331 1216 13.62      

Unscaled Zero Point Vibrational Energy (zpe) 6435.8 cm-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 5879.8 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 PBEPBE/STO-3G
ABC
8.00571 8.00571 4.00286

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
H2 0.000 1.180 0.000
H3 1.022 -0.590 0.000
H4 -1.022 -0.590 0.000

Atom - Atom Distances (Å)
  B1 H2 H3 H4
B11.18021.18021.1802
H21.18022.04422.0442
H31.18022.04422.0442
H41.18022.04422.0442

picture of boron trihydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 120.000 H2 B1 H4 120.000
H3 B1 H4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.091      
2 H -0.030      
3 H -0.030      
4 H -0.030      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -8.221 0.000 0.000
y 0.000 -8.221 0.000
z 0.000 0.000 -6.388
Traceless
 xyz
x -0.917 0.000 0.000
y 0.000 -0.917 0.000
z 0.000 0.000 1.833
Polar
3z2-r23.666
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.938 0.000 0.000
y 0.000 0.937 0.000
z 0.000 0.000 0.722


<r2> (average value of r2) Å2
<r2> 8.932
(<r2>)1/2 2.989