Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Bond type | Species | Name | Angle | Comment |
---|---|---|---|---|
aCCN | C4H9N | Pyrrolidine | 104.60 | dependent |
aC=CN | C3H4N2 | 1H-Imidazole | 105.48 | from N with H |
aC=CN | C3H4N2 | 1H-Pyrazole | 106.40 | |
aC=CN | C4H5N | Pyrrole | 107.70 | |
aCC=N | C2H2N2O | Furazan | 108.89 | |
aC=CN | C3H3NO | Oxazole | 109.10 | |
aCCN | CH3CH(NH2)COOH | Alanine | 110.10 | |
aCCN | C2H8N2 | Ethylenediamine | 110.20 | |
aCCN | C5H11N | Piperidine | 110.50 | |
aC=CN | C3H4N2 | 1H-Imidazole | 110.69 | from N w/o H |
aCC=N | C3H4N2 | 1H-Pyrazole | 112.00 | |
aCC=N | C3H3NO | Isoxazole | 112.30 | |
aCC=N | C4H5NO | Isoxazole, 5-methyl- | 112.50 | !assumed |
aCC=N | C4H5NO | 3-Methylisoxazole | 112.50 | !assumed |
aCCN | H2NCH2COOH | Glycine | 113.00 | |
aCCN | CH3CSNH2 | Ethanethioamide | 114.80 | |
aCCN | CH3CH2NH2 | Ethylamine | 115.00 | |
aCCN | CH3CONH2 | Acetamide | 115.10 | |
aCCN | C4H4N2O2 | Uracil | 115.50 | |
aCC=N | CH3CHNOH | Acetaldoxime | 116.00 | !assumed |
aC=CN | C2H3NO | Nitrosoethylene | 117.10 | |
aCC=N | C4H5NO | 3-Methylisoxazole | 118.80 | !assumed |
aC:C:N | C4H4N2 | 1,3-Diazine | 121.20 | |
aC:C:N | C4H4N2 | Pyrazine | 122.18 | by symmetry |
aC=CN | C4H4N2O2 | Uracil | 122.30 | |
aC:C:N | C4H4N2 | Pyridazine | 123.70 | |
aC:C:N | C5H5N | Pyridine | 124.00 | |
aCC#N | CH(CN)3 | tricyanomethane | 177.00 | |
aCC#N | C3H2N2 | Malononitrile | 178.60 | |
aCC#N | C2H5CN | ethyl cyanide | 178.79 | fixed at calculated value |
aCC#N | C4H4N2 | Succinonitrile | 180.00 | |
aCC#N | C2N2 | Cyanogen | 180.00 | |
aCC#N | C4H5N | (E)-2-Butenenitrile | 180.00 | !assumed |
Average | 125.64 | ±26.06 | ||
Min | 104.60 | |||
Max | 180.00 |