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 |
---|---|---|---|---|
N(CH3)3 | Trimethylamine | 110.9 | 110.7 | 0.2 |
C4H5N | Pyrrole | 109.8 | 109.7 | 0.1 |
HCONHCH3 | N-methylformamide | 121.4 | 120.8 | 0.6 |
CH3NHCH3 | Dimethylamine | 112.2 | 112.2 | -0.0 |
C3H3NO | Oxazole | 103.9 | 103.2 | 0.7 |
NH2CN | cyanamide | 178.2 | 177.2 | 1.0 |
QCISD/6-31G(2df,p) for aCNC
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0 | ||||||||||||||||||||||||||||||||||||||||
-0.1 | 0 | 0.1 | 0.2 | 0.3 | 0.4 | 0.5 | 0.6 | 0.7 | 0.8 | 0.9 | 1 | 1.1 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3NHCH3 | Dimethylamine | -0.0 |
Most positive difference | NH2CN | cyanamide | 1.0 |