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 | 118.6 | 2.2 |
C3H7NO | dimethylformamide | 122.3 | 122.4 | -0.1 |
C3H7NO | dimethylformamide | 113.9 | 119.0 | -5.1 |
N(CH3)3 | Trimethylamine | 110.9 | 108.6 | 2.3 |
C4H5N | Pyrrole | 109.8 | 109.2 | 0.6 |
C5H5N | Pyridine | 116.7 | 113.4 | 3.3 |
HCONHCH3 | N-methylformamide | 121.4 | 121.4 | 0.0 |
C4H9N | Pyrrolidine | 105.2 | 102.4 | 2.8 |
CH3NHCH3 | Dimethylamine | 112.2 | 109.0 | 3.2 |
C2H5N | Aziridine | 60.3 | 59.2 | 1.1 |
C3H3NO | Oxazole | 103.9 | 102.3 | 1.6 |
C4H4N2 | Pyrazine | 115.7 | 111.9 | 3.8 |
NH2CN | cyanamide | 178.2 | 174.5 | 3.7 |
C2H6N2O2 | Dimethylnitroamine | 127.6 | 113.0 | 14.6 |
B1B95/STO-3G for aCNC
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Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H7NO | dimethylformamide | -5.1 |
Most positive difference | C2H6N2O2 | Dimethylnitroamine | 14.6 |