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 | 112.0 | -1.1 |
C4H5N | Pyrrole | 109.8 | 109.5 | 0.3 |
C5H5N | Pyridine | 116.7 | 117.9 | -1.2 |
C5H11N | Piperidine | 109.8 | 113.0 | -3.2 |
C4H9N | Pyrrolidine | 105.2 | 105.6 | -0.4 |
CH3NHCH3 | Dimethylamine | 112.2 | 113.7 | -1.5 |
C2H5N | Aziridine | 60.3 | 61.0 | -0.7 |
C4H4N2 | Pyrazine | 115.7 | 116.8 | -1.2 |
NH2CN | cyanamide | 178.2 | 178.0 | 0.2 |
C2H6N2O2 | Dimethylnitroamine | 127.6 | 119.5 | 8.1 |
HF/6-311+G(3df,2p) for aCNC
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-4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C5H11N | Piperidine | -3.2 |
Most positive difference | C2H6N2O2 | Dimethylnitroamine | 8.1 |