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 | 110.3 | 0.6 |
C4H5N | Pyrrole | 109.8 | 109.8 | -0.0 |
C5H5N | Pyridine | 116.7 | 116.7 | -0.0 |
C5H11N | Piperidine | 109.8 | 111.0 | -1.2 |
HCONHCH3 | N-methylformamide | 121.4 | 121.3 | 0.1 |
C4H9N | Pyrrolidine | 105.2 | 103.8 | 1.4 |
C2H5N | Aziridine | 60.3 | 60.5 | -0.3 |
C3H3NO | Oxazole | 103.9 | 103.4 | 0.5 |
C4H4N2 | Pyrazine | 115.7 | 115.2 | 0.4 |
NH2CN | cyanamide | 178.2 | 177.1 | 1.1 |
QCISD/6-311G** for aCNC
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0 | ||||||||||||||||||||||||||||||||||||||||
-1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C5H11N | Piperidine | -1.2 |
Most positive difference | C4H9N | Pyrrolidine | 1.4 |