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18 10 26 16 45

CCSD(T)=FULL/cc-pCVDZ for rCH

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


Differences greater than 0.022 are in the 0.022 bin. Differences less than -0.002 are in the -0.002 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.002 0.000 0.002 0.004 0.006 0.008 0.010 0.012 0.014 0.016 0.018 0.020 0.022
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH3SH Methanethiol-0.001
Most positive difference C2H3 vinyl0.019

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3SH Methanethiol 1.104 -0.001
H2CO Formaldehyde 1.111 0.008
CH2 Methylene 1.085 0.009
CH2CCH2 allene 1.087 0.010
CH3Cl Methyl chloride 1.090 0.010
C2H4 Ethylene 1.086 0.011
HCOOH Formic acid 1.097 0.013
CH2NN diazomethane 1.075 0.013
C2H6 Ethane 1.091 0.014
C2H2 Acetylene 1.063 0.014
C2H4O Ethylene oxide 1.084 0.014
C2H3 vinyl 1.080 0.015
H2CS Thioformaldehyde 1.087 0.015
CH4 Methane 1.087 0.015
HCN Hydrogen cyanide 1.064 0.017
C2H3 vinyl 1.085 0.019