All Questions
Tagged with databases spectroscopy
5 questions
4
votes
0
answers
111
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Why are some point groups for single atoms listed as Oh in the CCCBDB?
Does anyone know why the CCCBDB database lists the tin cation and antimony atom as having the Oh point group (please see the screenshot below from CCCBDB when I look at "All molecules sorted by ...
- 133
4
votes
3
answers
759
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What is the bond length of O2--?
I need the bond length in Å for $\ce{O_2^{--}}$ from this geometry database page (type "O2--" for the input).
I get a bunch of possible values. I don't know much about those yet but after ...
iwab
4
votes
1
answer
288
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List of properties of molecules categorized by the number of atoms?
Is there an online database having information on molecules with a certain number of atoms? For example, properties of tri-atomic molecules?
There is this table that I got from NIST which gives a few, ...
- 1,115
10
votes
2
answers
4k
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Is there a free online repository where I can download X-ray diffraction (XRD) data?
It's as the title of the question states. To be specific, I'm wondering if there are any free online repositories where I can download (.csv or .txt. or .xsl) files for x-ray diffraction (XRD) data.
- 1,161
10
votes
1
answer
336
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Where did the "Computational Chemistry Comparison and Benchmark DataBase" find its scaling factors for vibrational specra?
I worked with gaussian to simulate vibrational IR and Raman spectra. For that purpose, I scaled the vibrational frequencies from my gaussian calculation with the scaling factors from this website:
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