SHARC GIAO-MP2/tzp C3H8 _0. //RMP2-FC/6-31GD /C2v @m TEXT SMILES strings CCC = n-C3H8 = CCC (Computer-Chemistry-Center ERlangen) SHARCNR 3000 ... DATE Wed May 15 21:31:30 MET 1996 SHARCEND
If you are interested in the NMR chemical shift ...
The advantage of VRML over a picture is not only that you can choose the perspective from where to look at the molecule BUT FURTHER MORE you can klick on an atom (Ctl. + Mouse button) and get attached information (e.g. 13C NMR chemical shift; you need a VRML viewer for this) .
If you are interested in the main components of the magnetic shilding tensor
.xyz file for X-Mol
Please switch X-Mol Display for
Atomic Charge on
-> to see the isotropic shielding values.
Please switch X-Mol Display
-> to see arrows representing the main pomponents of the magnetic shielding tensor.
You can see from the equal length of the arrows that the magnetic shielding is about equal in all directions. If there would be any prefered orientation the tensor would have zero anisotropy.