IV.D.4. (XII.A.2.) |
Compare Bonds
18 10 19 16 31QCISD(T)=FULL/6-311+G(3df,2p) for rCN
Histogram of Bond length differences (in Å) vs number of species
Differences greater than 0.008 are in the 0.008 bin. Differences less than -0.016 are in the -0.016 bin.
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.016 | -0.014 | -0.012 | -0.010 | -0.008 | -0.006 | -0.004 | -0.002 | 0.000 | 0.002 | 0.004 | 0.006 | 0.008 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | CHSNH2 | thioformamide | -0.015 |
Most positive difference | C2H5CN | ethyl cyanide | 0.007 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CHSNH2 | thioformamide | 1.358 | -0.015 |
CH3NH2 | methyl amine | 1.471 | -0.008 |
CH3NO2 | Methane, nitro- | 1.489 | 0.000 |
CH(CN)3 | tricyanomethane | 1.158 | 0.001 |
HNCS | Isothiocyanic acid | 1.207 | 0.001 |
HCN | Hydrogen cyanide | 1.156 | 0.002 |
CH2NH | Methanimine | 1.273 | 0.002 |
C2H2N2O | Furazan | 1.303 | 0.002 |
HNCNH | diiminomethane | 1.224 | 0.002 |
CH3CN | Acetonitrile | 1.157 | 0.003 |
BrCN | Cyanogen bromide | 1.158 | 0.005 |
C2H5CN | ethyl cyanide | 1.153 | 0.007 |