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 | 119.9 | 0.9 |
C3H7NO | dimethylformamide | 122.3 | 122.0 | 0.3 |
C3H7NO | dimethylformamide | 113.9 | 118.0 | -4.1 |
N(CH3)3 | Trimethylamine | 110.9 | 111.4 | -0.5 |
C4H5N | Pyrrole | 109.8 | 109.9 | -0.1 |
C5H5N | Pyridine | 116.7 | 117.1 | -0.4 |
HCONHCH3 | N-methylformamide | 121.4 | 121.1 | 0.3 |
C4H9N | Pyrrolidine | 105.2 | 104.7 | 0.5 |
CH3NHCH3 | Dimethylamine | 112.2 | 112.6 | -0.4 |
C2H5N | Aziridine | 60.3 | 60.8 | -0.5 |
C3H3NO | Oxazole | 103.9 | 103.6 | 0.3 |
C4H4N2 | Pyrazine | 115.7 | 115.8 | -0.1 |
NH2CN | cyanamide | 178.2 | 177.4 | 0.9 |
C2H6N2O2 | Dimethylnitroamine | 127.6 | 120.7 | 6.9 |
mPW1PW91/6-31G* for aCNC
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Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H7NO | dimethylformamide | -4.1 |
Most positive difference | C2H6N2O2 | Dimethylnitroamine | 6.9 |