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 |
---|---|---|---|---|
aHCN | C2H6N2O2 | Dimethylnitroamine | 101.91 | |
aHCN | CH3NO2 | Methane, nitro- | 107.20 | |
aHCN | CH3NO | nitrosomethane | 107.26 | out of plane H |
aHCN | CHSNH2 | thioformamide | 108.10 | |
aHCN | CH3NHCH3 | Dimethylamine | 108.20 | up H |
aHCN | CH3NC | methyl isocyanide | 109.60 | from CD3NC |
aHCN | CH3NHCH3 | Dimethylamine | 109.70 | out H |
aHCN | C3H7NO | dimethylformamide | 110.10 | |
aHCN | N(CH3)3 | Trimethylamine | 110.10 | to side H |
aHCN | CH3NO | nitrosomethane | 111.08 | |
aHC:N | C4H4N2 | Pyridazine | 111.70 | by symmetry |
aHCN | N(CH3)3 | Trimethylamine | 111.70 | to middle H |
aHCN | CHONH2 | formamide | 112.70 | |
aHCN | CH3NHCH3 | Dimethylamine | 113.80 | down H |
aHCN | C2H5N | Aziridine | 114.27 | H away from NH side |
aHC=N | CH2NOH | formaldoxime | 115.55 | |
aHCN | C3H7NO | dimethylformamide | 117.00 | |
aHC:N | C4H4N2 | Pyrazine | 117.87 | by symmetry |
aHC:N | C4H4N2 | 1,3-Diazine | 117.90 | by symmetry |
aHCN | C2H5N | Aziridine | 118.26 | H on NH side |
aHC=N | C3H3NO | Isoxazole | 118.60 | |
aHCN | C2H3N3 | 1H-1,2,4-Triazole | 119.20 | to single N from C inbetween two N w/o H |
aHC=N | C3H4N2 | 1H-Pyrazole | 119.30 | |
aHC=N | CH2NH | Methanimine | 119.70 | |
aHCN | C3H4N2 | 1H-Pyrazole | 121.40 | |
aHCN | C4H5N | Pyrrole | 121.50 | |
aHC=N | CH2NOH | formaldoxime | 121.77 | |
aHCN | C3H3NO | Oxazole | 121.90 | |
aHC=N | CH3CHNOH | Acetaldoxime | 122.00 | !assumed |
aHC=N | CH2NH | Methanimine | 123.40 | same side as NH |
aHC=N | C3H3NO | Oxazole | 127.90 | |
aHCN | C2H3N3 | 1H-1,2,4-Triazole | 131.00 | C is next to NH to single N |
aHC#N | HCN | Hydrogen cyanide | 180.00 | |
Average | 117.63 | ±12.94 | ||
Min | 101.91 | |||
Max | 180.00 |