National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XXH-bond dimers
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IV.D.4. (XII.A.2.)

Compare Bonds

18 10 19 16 31

MP3=FULL/6-31G for rCN

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


Differences greater than 1.100 are in the 1.100 bin. Differences less than -0.100 are in the -0.100 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
-0.100 0.000 0.100 0.200 0.300 0.400 0.500 0.600 0.700 0.800 0.900 1.000 1.100
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference HNCS Isothiocyanic acid-0.024
Most positive difference CH3SO2NH2 methanesulfonamide0.583

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
HNCS Isothiocyanic acid 1.207 -0.024
CN Cyano radical 1.172 -0.019
HNCS Isothiocyanic acid 1.207 -0.018
CHSNH2 thioformamide 1.358 -0.007
CH3CSNH2 Ethanethioamide 1.356 -0.002
HCONHCH3 N-methylformamide 1.366 0.001
HCONHCH3 N-methylformamide 1.366 0.004
NH2CONH2 Urea 1.378 0.006
CH3NH2 methyl amine 1.471 0.006
CH3NO2 Methane, nitro- 1.489 0.009
HCONHCH3 N-methylformamide 1.459 0.009
CH(CN)3 tricyanomethane 1.158 0.012
HCONHCH3 N-methylformamide 1.459 0.013
HNCNH diiminomethane 1.224 0.013
ZnCN Zinc monocyanide 1.142 0.013
HCN Hydrogen cyanide 1.156 0.015
CH2NOH formaldoxime 1.276 0.015
BrCN Cyanogen bromide 1.158 0.015
CH3CN Acetonitrile 1.157 0.015
C2H2N2O Furazan 1.303 0.017
CH3CHNOH Acetaldoxime 1.276 0.019
CH2NH Methanimine 1.273 0.019
C2N2 Cyanogen 1.154 0.019
CH3NO nitrosomethane 1.482 0.023
C4H5N Pyrrole 1.370 0.025
CH3SO2NH2 methanesulfonamide 1.207 0.583