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 | 120.4 | 0.4 |
C3H7NO | dimethylformamide | 122.3 | 122.0 | 0.3 |
C3H7NO | dimethylformamide | 113.9 | 117.6 | -3.7 |
C4H5N | Pyrrole | 109.8 | 109.7 | 0.1 |
HCONHCH3 | N-methylformamide | 121.4 | 121.0 | 0.4 |
C4H9N | Pyrrolidine | 105.2 | 104.4 | 0.8 |
C3H3NO | Oxazole | 103.9 | 103.6 | 0.3 |
C4H4N2 | Pyrazine | 115.7 | 115.9 | -0.2 |
CISD/6-311G* for aCNC
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-4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H7NO | dimethylformamide | -3.7 |
Most positive difference | C4H9N | Pyrrolidine | 0.8 |