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 | 122.9 | -0.2 |
CH3CONH2 | Acetamide | 122.0 | 121.8 | 0.2 |
C3H7NO | dimethylformamide | 123.5 | 125.7 | -2.2 |
CHONH2 | formamide | 124.7 | 124.7 | -0.0 |
HNCO | Isocyanic acid | 172.6 | 171.3 | 1.3 |
HCONHCH3 | N-methylformamide | 124.6 | 124.7 | -0.1 |
C3H3NO | Oxazole | 115.0 | 114.4 | 0.6 |
BLYP/6-31+G** for aNCO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H7NO | dimethylformamide | -2.2 |
Most positive difference | HNCO | Isocyanic acid | 1.3 |