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 | ||||||||||||||||||||||||||||||||||||||||
-0.005 | 0.000 | 0.005 | 0.010 | 0.015 | 0.020 | 0.025 | 0.030 | 0.035 | 0.040 | 0.045 | 0.050 | 0.055 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | CHSNH2 | thioformamide | 0.001 |
Most positive difference | C2N2 | Cyanogen | 0.036 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CHSNH2 | thioformamide | 1.358 | 0.001 |
CH3NH2 | methyl amine | 1.471 | 0.007 |
CH3CSNH2 | Ethanethioamide | 1.356 | 0.008 |
C3H3NO | Oxazole | 1.395 | 0.011 |
CH3NO | nitrosomethane | 1.482 | 0.015 |
CH3NO2 | Methane, nitro- | 1.489 | 0.015 |
CH2NOH | formaldoxime | 1.276 | 0.017 |
C3H3NO | Oxazole | 1.292 | 0.020 |
CH2NH | Methanimine | 1.273 | 0.020 |
CHONH2 | formamide | 1.350 | 0.021 |
NH2CONH2 | Urea | 1.378 | 0.023 |
HNCNH | diiminomethane | 1.224 | 0.024 |
HCN | Hydrogen cyanide | 1.156 | 0.026 |
C2H2N2O | Furazan | 1.303 | 0.026 |
HNCS | Isothiocyanic acid | 1.207 | 0.027 |
CH3CN | Acetonitrile | 1.157 | 0.028 |
C(CN)4 | tetracyanomethane | 1.161 | 0.028 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 1.159 | 0.028 |
CH(CN)3 | tricyanomethane | 1.158 | 0.028 |
CN- | cyanide anion | 1.177 | 0.032 |
BrCN | Cyanogen bromide | 1.158 | 0.032 |
C2N2 | Cyanogen | 1.154 | 0.036 |