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 |
---|---|---|---|---|
CH3CSNH2 | Ethanethioamide | 114.8 | 110.4 | 4.4 |
C2H5CN | ethyl cyanide | 178.8 | 179.5 | -0.7 |
C3H2N2 | Malononitrile | 178.6 | 179.5 | -0.9 |
C4H5N | Pyrrole | 107.7 | 107.2 | 0.5 |
C2H2N2O | Furazan | 108.9 | 110.8 | -1.9 |
C3H3NO | Oxazole | 109.1 | 110.1 | -1.0 |
CH(CN)3 | tricyanomethane | 177.0 | 179.6 | -2.6 |
C2N2 | Cyanogen | 180.0 | 180.0 | 0.0 |
C2H3NO | Nitrosoethylene | 117.1 | 118.2 | -1.1 |
PBEPBE/STO-3G for aCCN
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH(CN)3 | tricyanomethane | -2.6 |
Most positive difference | CH3CSNH2 | Ethanethioamide | 4.4 |