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 | 120.1 | 0.7 |
C3H7NO | dimethylformamide | 122.3 | 121.7 | 0.6 |
C3H7NO | dimethylformamide | 113.9 | 118.1 | -4.2 |
N(CH3)3 | Trimethylamine | 110.9 | 111.4 | -0.5 |
C4H5N | Pyrrole | 109.8 | 110.0 | -0.2 |
C5H5N | Pyridine | 116.7 | 116.9 | -0.2 |
C5H11N | Piperidine | 109.8 | 111.9 | -2.1 |
HCONHCH3 | N-methylformamide | 121.4 | 121.6 | -0.2 |
C4H9N | Pyrrolidine | 105.2 | 104.5 | 0.7 |
CH3NHCH3 | Dimethylamine | 112.2 | 112.5 | -0.3 |
C2H5N | Aziridine | 60.3 | 60.3 | -0.1 |
C3H3NO | Oxazole | 103.9 | 103.9 | -0.0 |
C4H4N2 | Pyrazine | 115.7 | 115.6 | 0.1 |
NH2CN | cyanamide | 178.2 | 176.7 | 1.6 |
C2H6N2O2 | Dimethylnitroamine | 127.6 | 119.8 | 7.8 |
PBEPBE/cc-pVTZ for aCNC
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H7NO | dimethylformamide | -4.2 |
Most positive difference | C2H6N2O2 | Dimethylnitroamine | 7.8 |