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18 10 26 16 45

QCISD(TQ)/6-31G* for rCH

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
histogram chart 0 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 CH3CH2CH2CH3 Butane-0.015
Most positive difference C2H Ethynyl radical0.024

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3CH2CH2CH3 Butane 1.117 -0.015
CH3SH Methanethiol 1.104 -0.009
H2CO Formaldehyde 1.111 -0.003
CH2 Methylene 1.085 -0.001
CH3NO nitrosomethane 1.094 0.001
HCOOH Formic acid 1.097 0.002
C2H4 Ethylene 1.086 0.003
CH3NO nitrosomethane 1.092 0.005
C4H8 cyclobutane 1.093 0.005
CH3 Methyl radical 1.079 0.005
C2H3 vinyl 1.080 0.006
C3H6 Cyclopropane 1.083 0.006
H2CS Thioformaldehyde 1.087 0.006
C2H2 Acetylene 1.063 0.007
C4H8 cyclobutane 1.091 0.007
CH4 Methane 1.087 0.008
C2H2+ acetylene cation 1.077 0.009
HCN Hydrogen cyanide 1.064 0.009
CH3F Methyl fluoride 1.087 0.009
C2H3 vinyl 1.085 0.011
CH3NH2 methyl amine 1.093 0.012
C3H5 Allyl radical 1.069 0.024
C2H Ethynyl radical 1.047 0.024