View source for User:Aprabha





==BH<sub>3</sub>:B3LYP/3-21G level==
Optimising log file [[Media:BH3.log| here]]

{| class="wikitable" border="1"
! Summary data !! Convergence !! Jmol 
|-
| 
[[File:BH3-3-2G.png|400px]]
|   
         Item             Value      Threshold    Converged
 Maximum Force            0.000090     0.000450     YES
 RMS     Force            0.000059     0.000300     YES
 Maximum Displacement     0.000352     0.001800     YES
 RMS     Displacement     0.000230     0.001200     YES
 
| <jmol><jmolApplet>
  <title>BH<sub>3</sub> Optimised BH3 molecule</title>
  <color>black</color>
  <size>200</size>
  <uploadedFileContents>BH3.mol</uploadedFileContents>
</jmolApplet></jmol>
|}

==BH<sub>3</sub>: B3LYP/6-31G(d,p) level==
Optimising log file[[Media: BH3_6-31G(d,p).log| here]]

{| class="wikitable" border="1"
|+caption
! Summary data !! Convergence !! Jmol 
|-
| 
[[File:BH3-6-31G.png|400px]]
|   
        Item              Value      Threshold    Converged
 Maximum Force            0.000006     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.000023     0.001800     YES
 RMS     Displacement     0.000015     0.001200     YES
 
| <jmol><jmolApplet>
  <title>BH<sub>3</sub> Optimised BH3 molecule</title>
  <color>black</color>
  <size>200</size>
  <uploadedFileContents>BH3.mol</uploadedFileContents>
</jmolApplet></jmol>
|}

{| class="wikitable" border="1"
|+ Geometric data
! r(B-H)/ !! A(H-B-H)/°
|-
| 1.1923 || 120.0
|}

==GaBr<sub>3</sub>: B3LYP/LANL2DZ level==
Optimising log file[[Media:GaBr3_LANL2DZ.log| here]]

{| class="wikitable" border="1"
! Summary data !! Convergence !! Jmol 
|-
| 
[[File:GaBr3.png|400px]]
|   
        Item              Value      Threshold    Converged
 Maximum Force            0.000000     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000002     0.001800     YES
 RMS     Displacement     0.000001     0.001200     YES            
 
| <jmol><jmolApplet>
  <title>GaBr<sub>3</sub> Optimised GaBr3 molecule</title>
  <color>black</color>
  <size>200</size>
  <uploadedFileContents>GaBr3.mol</uploadedFileContents>
</jmolApplet></jmol>
|}

{| class="wikitable" border="1"
|+ Geometric data
! r(Ga-Br)/ !! A(Br-Ga-Br)/°
|-
| 2.3502 || 120.0
|}

==BBr<sub>3</sub>: B3LYP/Gen level==
Optimising log file[[Media:BBr3_Gen.log| here]]

{| class="wikitable" border="1"
! Summary data !! Convergence !! Jmol 
|-
| 
[[File:BBr3.png|400px]]
|   
         Item              Value      Threshold    Converged
 Maximum Force            0.000008     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.000036     0.001800     YES
 RMS     Displacement     0.000023     0.001200     YES       
 
| <jmol><jmolApplet>
  <title>GaBr<sub>3</sub> Optimised BBr3 molecule</title>
  <color>black</color>
  <size>200</size>
  <uploadedFileContents>BBr3.mol</uploadedFileContents>
</jmolApplet></jmol>
|}

{| class="wikitable" border="1"
|+ Geometric data
! r(B-Br)/ !! A(Br-B-Br)/°
|-
| 1.9340 || 120.0
|}

==BH<sub>3</sub>: Frequency analysis: B3LYP/6-31G(d,p) level==
Frequency log file[[Media: BH3_6-31G(d,p).log| here]]

{| class="wikitable" border="1"
|+caption
! Summary data !! Low modes  
|-
| 
[[File:BH3-6-31G_freq.png|400px]]
|   
 Low frequencies ---   -0.9432   -0.8611   -0.0054    5.7454   11.7246   11.7625
 Low frequencies --- 1162.9963 1213.1826 1213.1853
 |}

{| class="wikitable" border="1"
|+ Vibrational spectrum of BH<sub>3</sub>
! wavenumber !! Intensity !! IR active? !! type
|-
| 1163 || 92 || Yes || bend
|-
| 1213 || 14 || very slight || bend
|-
| 1213 || 14 || very slight || bend
|-
| 2582 || 0 || No || symmetric stretch
|-
| 2715 || 126 || Yes || asymmetric stretch
|-
| 2715 || 126 || Yes || asymmetric stretch
|}

[[File:BH3_vib_spe.png|450px]]

==GaBr<sub>3</sub>: Frequency analysis: B3LYP/LANL2DZ level==
Frequency log file[[Media: GaBr3_freq.log| here]]

{| class="wikitable" border="1"
|+caption
! Summary data !! Low modes  
|-
| 
[[File:GaBr3_freq.png|400px]]
|   
 Low frequencies ---   -0.5252   -0.5247   -0.0024   -0.0010    0.0235    1.2011
 Low frequencies ---   76.3744   76.3753   99.6982
 |}

{| class="wikitable" border="1"
|+ Vibrational spectrum of BH<sub>3</sub>
! wavenumber !! Intensity !! IR active? !! type
|-
| 76 || 3 || Yes || bend
|-
| 76 || 3 || Yes || bend
|-
| 100 || 9 || Yes || bend
|-
| 197 || 0 || No || symmetric stretch
|-
| 317 || 57 || Yes || asymmetric stretch
|-
| 317 || 57 || Yes || asymmetric stretch
|}

[[File:GaBr3-vib.png|450px]]

==BH<sub>3</sub>: NBO Analysis==
[[File:BH3-NBO.png|150px]]
Range: -0.331 to 0.331

{| class="wikitable" border="1"
|+ NBO Analysis of BH<sub>3</sub> Molecule
! Atom !! Charge 
|-
| B || 0.331
|-
| H || -0.110 
|-
| H || -0.110 
|-
| H || -0.110
|}