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18 10 26 16 45

B3LYPultrafine/daug-cc-pVDZ for rHC

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


Differences greater than 0.090 are in the 0.090 bin. Differences less than -0.030 are in the -0.030 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.030 -0.020 -0.010 0.000 0.010 0.020 0.030 0.040 0.050 0.060 0.070 0.080 0.090
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH2BrCl Methane, bromochloro--0.024
Most positive difference CH2CHCH2F Allyl Fluoride0.041

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH2BrCl Methane, bromochloro- 1.115 -0.024
CH2CHCH2F Allyl Fluoride 1.120 -0.022
CH3CSNH2 Ethanethioamide 1.102 -0.011
CH2CHCH2F Allyl Fluoride 1.090 -0.001
CH2CHCH2F Allyl Fluoride 1.090 0.003
H2CSe Selenoformaldehyde 1.090 0.003
C2H2N2O Furazan 1.076 0.008
CH3SSH Hydrogen methyl disulfide 1.087 0.008
CH3SSH Hydrogen methyl disulfide 1.087 0.009
CH3SSH Hydrogen methyl disulfide 1.089 0.010
C2H3NO Nitrosoethylene 1.070 0.020
CH2CHCH2F Allyl Fluoride 1.050 0.041