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18 10 26 16 45

mPW1PW91/cc-pVDZ for rHC

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


Differences greater than 0.035 are in the 0.035 bin. Differences less than -0.025 are in the -0.025 bin.

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

  Species Name Difference (Å)
Most negative difference CH2BrCl Methane, bromochloro--0.022
Most positive difference C2H3NO Nitrosoethylene0.022

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH2BrCl Methane, bromochloro- 1.115 -0.022
CH2CHCH2F Allyl Fluoride 1.105 -0.014
CH3CSNH2 Ethanethioamide 1.102 -0.009
C5H8 Bicyclo[1.1.1]pentane 1.107 -0.009
C5H8 Bicyclo[1.1.1]pentane 1.107 -0.007
C6H4Cl2 1,3-dichlorobenzene 1.091 -0.004
C6H4Cl2 1,3-dichlorobenzene 1.091 -0.001
C6H4Cl2 1,3-dichlorobenzene 1.085 0.003
C7H8 Norbornadiene 1.095 0.004
CH2ClCCCl 1,3-dichloropropyne 1.093 0.004
CH2CHCH2F Allyl Fluoride 1.090 0.005
C7H8 Norbornadiene 1.090 0.005
H2CSe Selenoformaldehyde 1.090 0.006
CH2CHCH2F Allyl Fluoride 1.098 0.006
CH2ClCHO chloroacetaldehyde 1.093 0.007
C7H8 Norbornadiene 1.081 0.008
C6H4Cl2 1,4-dichlorobenzene 1.081 0.008
C2H2N2O Furazan 1.076 0.009
CH3SSH Hydrogen methyl disulfide 1.087 0.010
CH2CHCH2F Allyl Fluoride 1.080 0.010
CHSNH2 thioformamide 1.090 0.010
CH3SSH Hydrogen methyl disulfide 1.087 0.011
CH3SSH Hydrogen methyl disulfide 1.089 0.011
C6H6 Trimethylenecycopropane 1.072 0.019
C2H3NO Nitrosoethylene 1.070 0.022