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 | 123.2 | -0.6 |
CH3CONH2 | Acetamide | 122.0 | 122.2 | -0.2 |
C3H7NO | dimethylformamide | 123.5 | 125.7 | -2.2 |
CHONH2 | formamide | 124.7 | 125.1 | -0.4 |
HNCO | Isocyanic acid | 172.6 | 172.8 | -0.2 |
HCONHCH3 | N-methylformamide | 124.6 | 124.1 | 0.5 |
C3H3NO | Oxazole | 115.0 | 115.0 | 0.0 |
B3LYP/6-31G(2df,p) 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 | HCONHCH3 | N-methylformamide | 0.5 |