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18 10 26 16 45

MP4=FULL/aug-cc-pVDZ for rCN

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


Differences greater than 0.055 are in the 0.055 bin. Differences less than -0.005 are in the -0.005 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart histogram chart
histogram chart 2 histogram chart histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-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 thioformamide0.001
Most positive difference C2N2 Cyanogen0.036

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