National Institute of Standards and Technology

NIST Chemistry WebBook, SRD 69

Search for Species Data by Structure File

Please follow the following steps to upload a file containing a mol (MDL) file of the structure or substructure you wish to search for. If you are searching for the first time, please read the notes provided below.

Enter the name of a mol file to upload:
Select the search type:
Matching Structure Substructure
Select the desired units for thermodynamic data:
SI calorie-based

Select the desired type(s) of data:

Thermodynamic Data	Other Data
Gas phase	IR spectrum
Condensed phase	THz IR spectrum
Phase change	Mass spectrum
Reaction	UV/Vis spectrum
Ion energetics	Gas Chromatography
Ion cluster	Vibrational & electronic energy levels
	Constants of diatomic molecules
	Henry's Law

Press here to upload the structure:

Notes

This search will not work on browsers that cannot upload structures to our server.
Mention of companies or their products by NIST does not constitute endorsement or indicate that any such products are the most suitable for the task at hand.
This search can be very slow, please be patient.
This search only covers those species in our database for which we structure data. There are many species in our database for which we do not have structure data; these species will be missed by this search.
Any structures submitted will be cached on our server for a period that should not exceed 48 hours.