return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Compare Bonds

18 10 26 16 45

BLYP/aug-cc-pVTZ 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 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-0.005
Most positive difference CH3SO2NH2 methanesulfonamide0.518

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CHSNH2 thioformamide 1.358 -0.005
C2H3NO Nitrosoethylene 1.439 -0.005
HCONHCH3 N-methylformamide 1.366 -0.001
HCNO fulminic acid 1.168 0.001
CH(CN)3 tricyanomethane 1.158 0.001
HCN Hydrogen cyanide 1.156 0.001
CH2NOH formaldoxime 1.276 0.002
CH3CSNH2 Ethanethioamide 1.356 0.002
CH2NH Methanimine 1.273 0.003
CN Cyano radical 1.172 0.003
CH3CN Acetonitrile 1.157 0.004
CN- cyanide anion 1.177 0.005
FCN Cyanogen fluoride 1.159 0.005
HNCNH diiminomethane 1.224 0.006
HNCS Isothiocyanic acid 1.207 0.006
CH3NH2 methyl amine 1.471 0.008
HCONHCH3 N-methylformamide 1.459 0.008
BrCN Cyanogen bromide 1.158 0.008
C2H5CN ethyl cyanide 1.153 0.009
C2H2N2O Furazan 1.303 0.010
C2N2 Cyanogen 1.154 0.012
C4H5N Pyrrole 1.370 0.014
CHONH2 formamide 1.350 0.019
CH3NO nitrosomethane 1.482 0.020
ZnCN Zinc monocyanide 1.142 0.026
CH3NO2 Methane, nitro- 1.489 0.031
CH3SO2NH2 methanesulfonamide 1.207 0.518