Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.008 | -0.006 | -0.004 | -0.002 | 0.000 | 0.002 | 0.004 | 0.006 | 0.008 | 0.010 | 0.012 | 0.014 | 0.016 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | CH3NH2 | methyl amine | -0.007 |
Most positive difference | CHONH2 | formamide | 0.006 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CH3NH2 | methyl amine | 1.471 | -0.007 |
CH2N2 | diazirine | 1.482 | -0.006 |
CH3NO | nitrosomethane | 1.482 | -0.005 |
HNCS | Isothiocyanic acid | 1.207 | -0.003 |
CH2NOH | formaldoxime | 1.276 | -0.003 |
CH(CN)3 | tricyanomethane | 1.158 | -0.002 |
HCN | Hydrogen cyanide | 1.156 | -0.000 |
HNCNH | diiminomethane | 1.224 | 0.000 |
CH3CN | Acetonitrile | 1.157 | 0.000 |
CH2NH | Methanimine | 1.273 | 0.001 |
CN- | cyanide anion | 1.177 | 0.003 |
BrCN | Cyanogen bromide | 1.158 | 0.003 |
NH2CONH2 | Urea | 1.378 | 0.005 |
C2H5CN | ethyl cyanide | 1.153 | 0.005 |
C2N2 | Cyanogen | 1.154 | 0.006 |
CHONH2 | formamide | 1.350 | 0.006 |