Why I get a 5000 cm-1 vibration frequency for single H2 molecule?

Florian Schiffmann flosch... at gmail.com
Thu Dec 4 11:31:37 CET 2014


Hi,

looking at cccbdb, you can see that using a bad basis can have a miserable 
effect. In your case a DZVP-SR basis has the same effect, remove if you use 
the normal DZVP optimize and run the analysis you will get a pretty nice 
frequency
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