Shown below is the geometry optimization of
Di-t-butyl Peroxide. The information show are the bond lengths and bond
angles.
Jmol0 will appear here.
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CLICK IMAGE TO ACTIVATE 3D Shows the bond angle for AM1 theory. |
Jmol1 will appear here.
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CLICK IMAGE TO ACTIVATE 3D Shows the bond length for the AM1 theory. |
Jmol2 will appear here.
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CLICK IMAGE TO ACTIVATE 3D Shows the bond angles for the 6-21G theory. |
Jmol3 will appear here.
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CLICK IMAGE TO ACTIVATE 3D Shows the bond length of the 6-21G theory. |
Jmol4 will appear here.
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CLICK IMAGE TO ACTIVATE 3D Shows the bond length of the 6-31G theory. |
Jmol5 will appear here.
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CLICK IMAGE TO ACTIVATE 3D Shows the bond angles of the 6-31G theory. |
Jmol6 will appear here.
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CLICK IMAGE TO ACTIVATE 3D Shows the bond angles for DZV theory. |
Jmol7 will appear here.
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CLICK IMAGE TO ACTIVATE 3D Shows the bond length for DZV theory. |
Bond type |
Bond length Angstroms |
O-O |
1.4552 |
C-O |
1.4308 |
C-H |
1.0791 |
C-C |
1.5052 |
Type of bond |
Bond angle in degrees |
C-O-O |
105.978 |
C-C-O |
122-130 |
C-C-C |
111.246 |
H-C-H |
107.691 |
H-C-C |
111.198 |
Jmol8 will appear here.
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CLICK IMAGE TO ACTIVATE 3D Shows how the molecular orbitals look in its LUMO state. |
Jmol9 will appear here.
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CLICK IMAGE TO ACTIVATE 3D Shows how the molecular orbitals look in its LUMO state. |
Jmol10 will appear here.
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CLICK IMAGE TO ACTIVATE 3D Shows the electrostatic potential. |
Jmol13 will appear here.
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CLICK IMAGE TO ACTIVATE 3D Shows the partial atomic charges. |
Jmol11 will appear here.
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CLICK IMAGE TO ACTIVATE 3D Shows the visual at peak 2980. |
Jmol12 will appear here.
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CLICK IMAGE TO ACTIVATE 3D Shows the visual at peak 2930. |
Jmol14 will appear here.
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CLICK IMAGE TO ACTIVATE 3D Shows the visual at peak 1548. |
Jmol15 will appear here.
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CLICK IMAGE TO ACTIVATE 3D Shows the visual at peak 1480. |
Jmol16 will appear here.
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CLICK IMAGE TO ACTIVATE 3D Shows the visual at peak 1380. |
Jmol17 will appear here.
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CLICK IMAGE TO ACTIVATE 3D Shows the visual at peak 1250. |
Jmol18 will appear here.
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CLICK IMAGE TO ACTIVATE 3D Shows the visual at peak 1180. |
Jmol19 will appear here.
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CLICK IMAGE TO ACTIVATE 3D Shows the visual at peak 880. |
Jmol20 will appear here.
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CLICK IMAGE TO ACTIVATE 3D Shows the vibration at the 750 cm-1 peak in the IR spectrum. |
Jmol21 will appear here.
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CLICK IMAGE TO ACTIVATE 3D Shows the vibration at the 530 cm-1 peak in the IR spectrum. |
Jmol22 will appear here.
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CLICK IMAGE TO ACTIVATE 3D Shows the vibration at the 460 cm-1 peak in the IR spectrum. |
IR Peak for bond Type |
Frequency (cm-1) |
C-H alkane medium |
3000-2840 |
C-H Alkane bending |
1465-1375, 880-700 |
C-O Stretching |
1205-1124 |
Basis Set |
Dipole moment (Debye) |
AM1 |
1.022739 |
6-21G RHF |
0.332934 |
6-31G RHF |
0.170910 |
DVZ RHF |
0.133531 |
DVZ UHF |
0.123887 |