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 | 120.5 | 0.3 |
C3H7NO | dimethylformamide | 122.3 | 121.8 | 0.5 |
C3H7NO | dimethylformamide | 113.9 | 117.7 | -3.8 |
C4H5N | Pyrrole | 109.8 | 109.7 | 0.1 |
HCONHCH3 | N-methylformamide | 121.4 | 121.6 | -0.2 |
C4H9N | Pyrrolidine | 105.2 | 111.0 | -5.8 |
C3H3NO | Oxazole | 103.9 | 106.4 | -2.5 |
C4H4N2 | Pyrazine | 115.7 | 117.1 | -1.4 |
CID/6-31G for aCNC
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-6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C4H9N | Pyrrolidine | -5.8 |
Most positive difference | C3H7NO | dimethylformamide | 0.5 |