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18 10 26 16 45

wB97X-D/6-31G** for rCN

Histogram of Bond length differences (in Å) vs number of species


Differences greater than 0.550 are in the 0.550 bin. Differences less than -0.050 are in the -0.050 bin.

histogram chart 25
histogram chart 20 histogram chart
histogram chart 15 histogram chart
histogram chart 10 histogram chart
histogram chart 5 histogram chart
histogram chart 0 histogram chart histogram chart
-0.050 0.000 0.050 0.100 0.150 0.200 0.250 0.300 0.350 0.400 0.450 0.500 0.550
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CHSNH2 thioformamide-0.019
Most positive difference CH3SO2NH2 methanesulfonamide0.470

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CHSNH2 thioformamide 1.358 -0.019
CH3NH2 methyl amine 1.471 -0.013
HCONHCH3 N-methylformamide 1.366 -0.013
CH3CSNH2 Ethanethioamide 1.356 -0.012
HCONHCH3 N-methylformamide 1.459 -0.008
HCNO fulminic acid 1.168 -0.008
C2H3NO Nitrosoethylene 1.439 -0.008
HNCS Isothiocyanic acid 1.207 -0.006
CH2NH Methanimine 1.273 -0.006
CH2NOH formaldoxime 1.276 -0.005
CH(CN)3 tricyanomethane 1.158 -0.003
CN Cyano radical 1.172 -0.002
HCN Hydrogen cyanide 1.156 -0.002
CH3NO nitrosomethane 1.482 -0.002
C4H5N Pyrrole 1.370 -0.000
CH3CN Acetonitrile 1.157 -0.000
CH3NO2 Methane, nitro- 1.489 0.000
C2H2N2O Furazan 1.303 0.000
HNCNH diiminomethane 1.224 0.001
BrCN Cyanogen bromide 1.158 0.001
C2H5CN ethyl cyanide 1.153 0.004
C2N2 Cyanogen 1.154 0.005
ZnCN Zinc monocyanide 1.142 0.021
CH3SO2NH2 methanesulfonamide 1.207 0.470