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 | 119.2 | 119.0 | 0.2 |
NH2CONH2 | Urea | 112.8 | 113.2 | -0.4 |
CHONH2 | formamide | 118.5 | 121.8 | -3.3 |
CHONH2 | formamide | 120.0 | 118.5 | 1.5 |
C4H5N | Pyrrole | 125.1 | 124.9 | 0.2 |
HNCNH | diiminomethane | 118.6 | 121.8 | -3.2 |
CH2NH | Methanimine | 110.5 | 110.6 | -0.1 |
HNC | hydrogen isocyanide | 180.0 | 180.0 | 0.0 |
LSDA/6-311G** for aHNC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CHONH2 | formamide | -3.3 |
Most positive difference | CHONH2 | formamide | 1.5 |