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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
C3H7NO | dimethylformamide | 120.8 | 119.2 | 1.6 |
C3H7NO | dimethylformamide | 122.3 | 122.2 | 0.1 |
C3H7NO | dimethylformamide | 113.9 | 118.6 | -4.7 |
N(CH3)3 | Trimethylamine | 110.9 | 111.7 | -0.8 |
C4H5N | Pyrrole | 109.8 | 109.6 | 0.2 |
C5H5N | Pyridine | 116.7 | 117.5 | -0.8 |
HCONHCH3 | N-methylformamide | 121.4 | 120.0 | 1.4 |
C4H9N | Pyrrolidine | 105.2 | 105.0 | 0.2 |
CH3NHCH3 | Dimethylamine | 112.2 | 112.9 | -0.7 |
C2H5N | Aziridine | 60.3 | 59.4 | 0.8 |
C3H3NO | Oxazole | 103.9 | 106.0 | -2.1 |
C4H4N2 | Pyrazine | 115.7 | 116.5 | -0.8 |
C2H6N2O2 | Dimethylnitroamine | 127.6 | 124.3 | 3.3 |
B3PW91/3-21G for aCNC
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-5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H7NO | dimethylformamide | -4.7 |
Most positive difference | C2H6N2O2 | Dimethylnitroamine | 3.3 |