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18 10 26 16 45

CCSD(T)=FULL/aug-cc-pVDZ 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 20
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-0.001
Most positive difference CH3SO2NH2 methanesulfonamide0.510

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CHSNH2 thioformamide 1.358 -0.001
HCONHCH3 N-methylformamide 1.366 0.001
HCONHCH3 N-methylformamide 1.459 0.005
CH3NH2 methyl amine 1.471 0.007
CH3NO2 Methane, nitro- 1.489 0.013
CH3NO nitrosomethane 1.482 0.014
CH2NOH formaldoxime 1.276 0.015
C2H2N2O Furazan 1.303 0.017
CH(CN)3 tricyanomethane 1.158 0.018
CH2NH Methanimine 1.273 0.018
HNCS Isothiocyanic acid 1.207 0.019
HCN Hydrogen cyanide 1.156 0.019
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.159 0.019
CH3CN Acetonitrile 1.157 0.020
HNCNH diiminomethane 1.224 0.021
CHONH2 formamide 1.350 0.021
NH2CONH2 Urea 1.378 0.022
BrCN Cyanogen bromide 1.158 0.023
CN- cyanide anion 1.177 0.024
C2H5CN ethyl cyanide 1.153 0.025
C2N2 Cyanogen 1.154 0.026
CH3SO2NH2 methanesulfonamide 1.207 0.510