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I'm doing some computational work and am manually inputting Z-matrices for the molecule (no GUI support for my program). For this, I need bond lengths:

  1. I tried Herzberg's book
  2. I tried a basic optimize in Avogadro and then asked it to generate a Z matrix.
  3. I checked Scifinder for structural properties

However, bond lengths vary quite a bit from these sources (upto 0.4 Angstroms). I understand that these sources are a few decades apart from each other.

Should I just stick to the newest source? Or should I stick to Herzberg because he's like the established standard?

(I'm not sure what are the best tags for this question, please feel free to suggest more/edit them)

Thanks!

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closed as primarily opinion-based by Mithoron, airhuff, Jannis Andreska, ron, Todd Minehardt Aug 8 '17 at 0:32

Many good questions generate some degree of opinion based on expert experience, but answers to this question will tend to be almost entirely based on opinions, rather than facts, references, or specific expertise. If this question can be reworded to fit the rules in the help center, please edit the question.

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    $\begingroup$ Your (2) is not a source at all. Also, some bond lengths vary quite a bit in real life, so even the newest sources would not remove the discrepancy. $\endgroup$ – Ivan Neretin Aug 7 '17 at 19:38
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    $\begingroup$ I'd immediately answer single-crystal analysis data of a given compound with well-established ESDs for atom coordinates, but it's only for the solid state. $\endgroup$ – andselisk Aug 7 '17 at 19:44
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    $\begingroup$ for small molecules look at NIST databases. $\endgroup$ – porphyrin Aug 8 '17 at 6:48