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 |
---|---|---|---|---|
C3H7NO | dimethylformamide | 120.8 | 120.6 | 0.2 |
C3H7NO | dimethylformamide | 122.3 | 121.9 | 0.4 |
C3H7NO | dimethylformamide | 113.9 | 117.4 | -3.5 |
N(CH3)3 | Trimethylamine | 110.9 | 111.9 | -1.0 |
C4H5N | Pyrrole | 109.8 | 109.4 | 0.4 |
C5H5N | Pyridine | 116.7 | 117.7 | -1.0 |
C5H11N | Piperidine | 109.8 | 112.8 | -3.0 |
HCONHCH3 | N-methylformamide | 121.4 | 122.4 | -1.0 |
C4H9N | Pyrrolidine | 105.2 | 105.4 | -0.2 |
CH3NHCH3 | Dimethylamine | 112.2 | 113.4 | -1.2 |
C2H5N | Aziridine | 60.3 | 61.1 | -0.8 |
C3H3NO | Oxazole | 103.9 | 103.9 | -0.0 |
C4H4N2 | Pyrazine | 115.7 | 116.5 | -0.8 |
NH2CN | cyanamide | 178.2 | 178.0 | 0.2 |
C2H6N2O2 | Dimethylnitroamine | 127.6 | 119.0 | 8.6 |
HF/6-311G* for aCNC
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Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H7NO | dimethylformamide | -3.5 |
Most positive difference | C2H6N2O2 | Dimethylnitroamine | 8.6 |