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 | 123.4 | -0.8 |
C3H7NO | dimethylformamide | 123.5 | 125.5 | -2.0 |
HNCO | Isocyanic acid | 172.6 | 172.2 | 0.4 |
HCONHCH3 | N-methylformamide | 124.6 | 125.1 | -0.5 |
C3H3NO | Oxazole | 115.0 | 115.5 | -0.5 |
QCISD/6-31G** for aNCO
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-2.2 | -2 | -1.8 | -1.6 | -1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 4.44089209850063E-16 | 0.200000000000001 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H7NO | dimethylformamide | -2.0 |
Most positive difference | HNCO | Isocyanic acid | 0.4 |