BH
3
The button Optimized Geometry will appear in the box below. The geometry of the atoms was done using the best level of theory, DZV, which was chosen because it was the largest basis set.
The button Bond Lengths will appear in the box below. Click below to see bond lengths.
The button Bond Angles will appear in the box below. Click here to see bond angles.
The button HOMO will appear in the box below. HOMO stands for highest occupied molecular orbital.
The button LUMO will appear in the box below. LUMO stands for the lowest unoccupied molecular orbit.
The button Electrostatic Potential will appear in the box below. Click below to see the electrostatic potential.
The button Partial Atomic Charges will appear in the box below. Click below to see Partial Atomic Charges.
We were not able to find the IR spectrum for BH
3. However, the log file gave 3 prominent different types of vibrationsthat would most likely show up as peaks in the spectrum.
The button 1235 stretching will appear in the box below.
The button 2645 stretching will appear in the box below.
The button 2793 stretching will appear in the box below.
Insert more information for 2793 stretching here.
| Theory |
Dipole Moment (Debye) |
| 621G | 0.00 |
| 631G | 0.00 |
| DZV | 0.00 |
Based on template by A. Herráez as modified by J. Gutow
Using directory C:/Users/Owner/Desktop/Alex's Folder/BH3 web/BH31
adding JmolPopIn.js
...jmolApplet0
...adding Optimized_Geometry.png
...copying
./Jmol.js
to
C:/Users/Owner/Desktop/Alex's Folder/BH3 web/BH31/Jmol.js
...copying
./JmolApplet.jar
to
C:/Users/Owner/Desktop/Alex's Folder/BH3 web/BH31/JmolApplet.jar
...copying
C:/Users/Owner/Desktop/Alex's Folder/BH3/BH3_631G_geo_opt.log
to
...compressing large data file to
C:/Users/Owner/Desktop/Alex's Folder/BH3 web/BH31/BH3_631G_geo_opt.log.gz
C:/Users/Owner/Desktop/Alex's Folder/BH3 web/BH31/BH3_631G_geo_opt.log.gz
...adding Optimized_Geometry.spt
...jmolApplet1
...adding Bond_Lengths.png
...adding Bond_Lengths.spt
...jmolApplet2
...adding Bond_Angles.png
...adding Bond_Angles.spt
...jmolApplet3
...adding HOMO.png
...adding HOMO.spt
...jmolApplet4
...adding LUMO.png
...adding LUMO.spt
...jmolApplet5
...adding Electrostatic_Potential.png
...adding Electrostatic_Potential.spt
...jmolApplet6
...adding Partial_Atomic_Charges.png
...copying
C:/Users/Owner/Desktop/Alex's Folder/BH3/BH3_DZV_vib.log
to
...compressing large data file to
C:/Users/Owner/Desktop/Alex's Folder/BH3 web/BH31/BH3_DZV_vib.log.gz
C:/Users/Owner/Desktop/Alex's Folder/BH3 web/BH31/BH3_DZV_vib.log.gz
...adding Partial_Atomic_Charges.spt
...jmolApplet7
...adding 1235_stretching.png
...adding 1235_stretching.spt
...jmolApplet8
...adding 2645_stretching.png
...adding 2645_stretching.spt
...jmolApplet9
...adding 2793_stretching.png
...adding 2793_stretching.spt
