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18 10 26 16 45

PBEPBEultrafine/6-31G* for rHC

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


Differences greater than 0.040 are in the 0.040 bin. Differences less than -0.020 are in the -0.020 bin.

histogram chart 10
histogram chart 8 histogram chart
histogram chart 6 histogram chart
histogram chart 4 histogram chart 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 histogram chart histogram chart
-0.020 -0.015 -0.010 -0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035 0.040
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH2BrCl Methane, bromochloro--0.019
Most positive difference C2H3NO Nitrosoethylene0.025

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH2BrCl Methane, bromochloro- 1.115 -0.019
CH2CHCH2F Allyl Fluoride 1.105 -0.011
C5H8 Bicyclo[1.1.1]pentane 1.107 -0.004
C5H8 Bicyclo[1.1.1]pentane 1.107 -0.003
CH3CSNH2 Ethanethioamide 1.102 -0.002
C6H4Cl2 1,3-dichlorobenzene 1.091 0.001
C6H4Cl2 1,3-dichlorobenzene 1.091 0.003
C6H4Cl2 1,3-dichlorobenzene 1.085 0.008
H2CSe Selenoformaldehyde 1.090 0.008
C7H8 Norbornadiene 1.095 0.008
CH2CHCH2F Allyl Fluoride 1.090 0.009
CH2ClCCCl 1,3-dichloropropyne 1.093 0.009
C7H8 Norbornadiene 1.090 0.010
C7H8 Norbornadiene 1.081 0.012
C6H4Cl2 1,4-dichlorobenzene 1.081 0.012
CH2CHCH2F Allyl Fluoride 1.098 0.012
C2H2N2O Furazan 1.076 0.013
CH3SSH Hydrogen methyl disulfide 1.087 0.013
CHSNH2 thioformamide 1.090 0.013
CH2CHCH2F Allyl Fluoride 1.080 0.014
CH3SSH Hydrogen methyl disulfide 1.087 0.014
CH3SSH Hydrogen methyl disulfide 1.089 0.015
C6H6 Trimethylenecycopropane 1.072 0.022
C2H3NO Nitrosoethylene 1.070 0.025