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 |
---|---|---|---|---|
N(CH3)3 | Trimethylamine | 110.9 | 110.5 | 0.4 |
C4H5N | Pyrrole | 109.8 | 110.2 | -0.4 |
C5H5N | Pyridine | 116.7 | 116.8 | -0.1 |
C4H9N | Pyrrolidine | 105.2 | 103.8 | 1.4 |
CH3NHCH3 | Dimethylamine | 112.2 | 111.4 | 0.8 |
C2H5N | Aziridine | 60.3 | 61.2 | -1.0 |
C4H4N2 | Pyrazine | 115.7 | 115.2 | 0.5 |
C2H6N2O2 | Dimethylnitroamine | 127.6 | 120.3 | 7.3 |
B1B95/CEP-31G* for aCNC
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Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H5N | Aziridine | -1.0 |
Most positive difference | C2H6N2O2 | Dimethylnitroamine | 7.3 |