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 |
---|---|---|---|---|
NH2CONH2 | Urea | 122.6 | 122.8 | -0.1 |
CH3CONH2 | Acetamide | 122.0 | 122.1 | -0.1 |
CHONH2 | formamide | 124.7 | 125.0 | -0.3 |
HNCO | Isocyanic acid | 172.6 | 174.5 | -1.9 |
HF/6-311+G(3df,2p) for aNCO
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0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1.8 | -1.6 | -1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.400000000000001 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HNCO | Isocyanic acid | -1.9 |
Most positive difference | CH3CONH2 | Acetamide | -0.1 |