Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
C2H5I | Ethyl iodide | 104.8 | 107.7 | -2.9 |
CH2FI | fluoroiodomethane | 107.0 | 106.9 | 0.1 |
B2PLYP=FULLultrafine/STO-3G for aHCI
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0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H5I | Ethyl iodide | -2.9 |
Most positive difference | CH2FI | fluoroiodomethane | 0.1 |