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 | 123.5 | -0.9 |
CH3CONH2 | Acetamide | 122.0 | 121.9 | 0.1 |
C3H7NO | dimethylformamide | 123.5 | 125.3 | -1.8 |
HNCO | Isocyanic acid | 172.6 | 170.9 | 1.7 |
HCONHCH3 | N-methylformamide | 124.6 | 124.4 | 0.2 |
C3H3NO | Oxazole | 115.0 | 115.3 | -0.3 |
MP2/CEP-121G* for aNCO
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0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H7NO | dimethylformamide | -1.8 |
Most positive difference | HNCO | Isocyanic acid | 1.7 |