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 | 120.8 | 0.0 |
C3H7NO | dimethylformamide | 122.3 | 121.9 | 0.4 |
C3H7NO | dimethylformamide | 113.9 | 117.3 | -3.4 |
N(CH3)3 | Trimethylamine | 110.9 | 110.3 | 0.6 |
C4H5N | Pyrrole | 109.8 | 110.2 | -0.4 |
C5H5N | Pyridine | 116.7 | 116.8 | -0.1 |
C5H11N | Piperidine | 109.8 | 111.6 | -1.8 |
CH3NHCH3 | Dimethylamine | 112.2 | 112.0 | 0.2 |
C3H3NO | Oxazole | 103.9 | 122.0 | -18.1 |
NH2CN | cyanamide | 178.2 | 176.9 | 1.3 |
MP2/aug-cc-pVTZ for aCNC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-20 | -18 | -16 | -14 | -12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H3NO | Oxazole | -18.1 |
Most positive difference | NH2CN | cyanamide | 1.3 |