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 | 121.0 | -0.2 |
C3H7NO | dimethylformamide | 122.3 | 121.7 | 0.6 |
C3H7NO | dimethylformamide | 113.9 | 117.4 | -3.5 |
N(CH3)3 | Trimethylamine | 110.9 | 113.6 | -2.7 |
C4H5N | Pyrrole | 109.8 | 109.3 | 0.5 |
C5H5N | Pyridine | 116.7 | 118.8 | -2.1 |
C5H11N | Piperidine | 109.8 | 114.9 | -5.1 |
HCONHCH3 | N-methylformamide | 121.4 | 121.7 | -0.3 |
C4H9N | Pyrrolidine | 105.2 | 111.6 | -6.4 |
CH3NHCH3 | Dimethylamine | 112.2 | 116.1 | -3.9 |
C2H5N | Aziridine | 60.3 | 61.0 | -0.7 |
C3H3NO | Oxazole | 103.9 | 107.0 | -3.1 |
C4H4N2 | Pyrazine | 115.7 | 117.9 | -2.3 |
C2H6N2O2 | Dimethylnitroamine | 127.6 | 124.6 | 3.0 |
HF/SDD for aCNC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-7 | -6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C4H9N | Pyrrolidine | -6.4 |
Most positive difference | C2H6N2O2 | Dimethylnitroamine | 3.0 |