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 | 107.5 | 3.4 |
C4H5N | Pyrrole | 109.8 | 109.2 | 0.6 |
C5H5N | Pyridine | 116.7 | 112.6 | 4.1 |
HCONHCH3 | N-methylformamide | 121.4 | 121.7 | -0.3 |
C4H9N | Pyrrolidine | 105.2 | 101.6 | 3.6 |
CH3NHCH3 | Dimethylamine | 112.2 | 107.9 | 4.3 |
C2H5N | Aziridine | 60.3 | 58.2 | 2.0 |
C3H3NO | Oxazole | 103.9 | 102.7 | 1.2 |
C4H4N2 | Pyrazine | 115.7 | 111.1 | 4.5 |
NH2CN | cyanamide | 178.2 | 172.4 | 5.8 |
C2H6N2O2 | Dimethylnitroamine | 127.6 | 112.5 | 15.1 |
BLYP/STO-3G for aCNC
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-2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | 20 | 22 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCONHCH3 | N-methylformamide | -0.3 |
Most positive difference | C2H6N2O2 | Dimethylnitroamine | 15.1 |