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 |
---|---|---|---|---|
C4H4N2O2 | Uracil | 126.7 | 128.5 | -1.8 |
C3H7NO | dimethylformamide | 120.8 | 120.7 | 0.1 |
C3H7NO | dimethylformamide | 122.3 | 121.9 | 0.4 |
C3H7NO | dimethylformamide | 113.9 | 117.4 | -3.5 |
N(CH3)3 | Trimethylamine | 110.9 | 111.4 | -0.5 |
C4H5N | Pyrrole | 109.8 | 109.7 | 0.1 |
C5H5N | Pyridine | 116.7 | 117.6 | -0.9 |
C5H11N | Piperidine | 109.8 | 112.5 | -2.7 |
HCONHCH3 | N-methylformamide | 121.4 | 121.6 | -0.2 |
C4H9N | Pyrrolidine | 105.2 | 105.2 | 0.0 |
CH3NHCH3 | Dimethylamine | 112.2 | 113.3 | -1.1 |
C2H5N | Aziridine | 60.3 | 60.8 | -0.6 |
C3H3NO | Oxazole | 103.9 | 103.9 | -0.0 |
C4H4N2 | Pyrazine | 115.7 | 116.4 | -0.7 |
NH2CN | cyanamide | 178.2 | 176.8 | 1.4 |
C2H6N2O2 | Dimethylnitroamine | 127.6 | 120.3 | 7.3 |
TPSSh/6-31+G** 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 | 7.3 |