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18 10 26 16 45

PBEPBEultrafine/TZVP 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 30
histogram chart 25 histogram chart
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 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-0.010
Most positive difference CH3SO2NH2 methanesulfonamide0.517

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CHSNH2 thioformamide 1.358 -0.010
C2H3NO Nitrosoethylene 1.439 -0.007
CH3NH2 methyl amine 1.471 -0.005
HCONHCH3 N-methylformamide 1.366 -0.005
CH3CSNH2 Ethanethioamide 1.356 -0.004
C3H3NO Oxazole 1.395 -0.003
HCONHCH3 N-methylformamide 1.459 -0.001
CH2NH Methanimine 1.273 0.001
C(CN)4 tetracyanomethane 1.161 0.001
CH2NOH formaldoxime 1.276 0.002
CN Cyano radical 1.172 0.003
HCN Hydrogen cyanide 1.156 0.004
CH(CN)3 tricyanomethane 1.158 0.004
HNCS Isothiocyanic acid 1.207 0.004
HNCNH diiminomethane 1.224 0.004
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.159 0.006
CN- cyanide anion 1.177 0.006
CH3CN Acetonitrile 1.157 0.007
C4H5N Pyrrole 1.370 0.007
C3H3NO Oxazole 1.292 0.008
CH3NO nitrosomethane 1.482 0.010
C2H2N2O Furazan 1.303 0.010
BrCN Cyanogen bromide 1.158 0.011
C2H5CN ethyl cyanide 1.153 0.011
NH2CONH2 Urea 1.378 0.014
C2N2 Cyanogen 1.154 0.014
CH3NO2 Methane, nitro- 1.489 0.021
ZnCN Zinc monocyanide 1.142 0.028
CH3SO2NH2 methanesulfonamide 1.207 0.517