return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Compare Bonds

18 10 26 16 45

CCSD(T)=FULL/6-31G* for rCO

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


Differences greater than 0.110 are in the 0.110 bin. Differences less than -0.010 are in the -0.010 bin.

histogram chart 25
histogram chart 20 histogram chart
histogram chart 15 histogram chart
histogram chart 10 histogram chart
histogram chart 5 histogram chart 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
-0.010 0.000 0.010 0.020 0.030 0.040 0.050 0.060 0.070 0.080 0.090 0.100 0.110
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CF3COOH trifluoroacetic acid-0.008
Most positive difference C2H2O4 Oxalic Acid0.084

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CF3COOH trifluoroacetic acid 1.353 -0.008
C3H6O3 1,3,5-Trioxane 1.421 -0.006
HCO Formyl radical 1.198 -0.006
CF3OF Trifluoromethylhypofluorite 1.395 -0.002
CH3OH Methyl alcohol 1.427 -0.002
CH3CH2O Ethoxy radical 1.388 0.002
CH3OC2H5 Ethane, methoxy- 1.415 0.002
C5H8O Methyl cyclopropyl ketone 1.225 0.003
FCO Carbonyl fluoride 1.180 0.004
C5H8O Cyclopentanone 1.215 0.005
C3H3NO Oxazole 1.357 0.005
C3H2O3 vinylene carbonate 1.385 0.006
CH3CHO Acetaldehyde 1.216 0.006
HCONHCH3 N-methylformamide 1.219 0.007
C3H2O3 vinylene carbonate 1.191 0.007
C3H3NO Oxazole 1.370 0.009
C2H2O2 Ethanedial 1.212 0.009
HCOOH Formic acid 1.343 0.009
BH3CO Borane carbonyl 1.135 0.009
HCOOH Formic acid 1.202 0.009
CH2CHCHO Acrolein 1.215 0.009
CF2O Carbonic difluoride 1.174 0.011
OCSe Carbonyl selenide 1.159 0.012
CH3CH2CHO Propanal 1.210 0.012
C4H8O2 Ethyl acetate 1.345 0.012
C2H4O Ethylene oxide 1.425 0.012
C3H2O3 vinylene carbonate 1.364 0.012
OCS Carbonyl sulfide 1.160 0.013
CO2 Carbon dioxide 1.162 0.014
H2CO Formaldehyde 1.205 0.014
CH3OC2H5 Ethane, methoxy- 1.407 0.014
C4H8O2 Ethyl acetate 1.203 0.014
COBr2 Carbonic dibromide 1.172 0.015
CO+ carbon monoxide cation 1.115 0.016
CF3COOH trifluoroacetic acid 1.192 0.016
H2COO Dioxymethyl radical 1.272 0.017
ClCOClCO Oxalyl chloride 1.182 0.017
CH2CO Ketene 1.162 0.018
CO Carbon monoxide 1.128 0.019
C2H5NO3 Nitric acid, ethyl ester 1.430 0.025
C3O2 Carbon suboxide 1.146 0.032
CH3OCl methyl hypochlorite 1.389 0.046
HOCH2COOH Hydroxyacetic acid 1.210 0.053
C2H2O4 Oxalic Acid 1.205 0.058
C4H8O2 Ethyl acetate 1.448 0.067
HOCH2COOH Hydroxyacetic acid 1.406 0.068
HOCH2COOH Hydroxyacetic acid 1.349 0.073
C2H2O4 Oxalic Acid 1.336 0.084