Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH3CONH2 | Acetamide | 115.1 | 114.2 | 0.9 |
CH3CSNH2 | Ethanethioamide | 114.8 | 114.0 | 0.8 |
CH3CH2NH2 | Ethylamine | 115.0 | 115.4 | -0.4 |
C4H5N | Pyrrole | 107.7 | 107.7 | -0.0 |
C2H2N2O | Furazan | 108.9 | 108.1 | 0.8 |
C3H3NO | Oxazole | 109.1 | 109.1 | -0.0 |
CH(CN)3 | tricyanomethane | 177.0 | 178.9 | -1.9 |
C2N2 | Cyanogen | 180.0 | 180.0 | 0.0 |
C2H5CN | ethyl cyanide | 178.8 | 179.1 | -0.3 |
C2H3NO | Nitrosoethylene | 117.1 | 117.0 | 0.1 |
M06-2X/6-31G(2df,p) for aCCN
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0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH(CN)3 | tricyanomethane | -1.9 |
Most positive difference | CH3CONH2 | Acetamide | 0.9 |