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

CCD/6-31G for rCO

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


Differences greater than 0.100 are in the 0.100 bin. Differences less than -0.020 are in the -0.020 bin.

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

  Species Name Difference (Å)
Most negative difference H2COO Dioxymethyl radical-0.013
Most positive difference CH3OCl methyl hypochlorite0.088

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
H2COO Dioxymethyl radical 1.272 -0.013
HCO Formyl radical 1.198 -0.006
CO+ carbon monoxide cation 1.115 -0.001
FCO Carbonyl fluoride 1.180 0.001
HOCO+ Hydrocarboxyl cation 1.140 0.009
C6H5OCH3 Anisole 1.399 0.012
CF3COOH trifluoroacetic acid 1.353 0.018
BH3CO Borane carbonyl 1.135 0.019
OCS Carbonyl sulfide 1.160 0.020
OCSe Carbonyl selenide 1.159 0.021
C6H10O cyclohexanone 1.229 0.021
C3H2O3 vinylene carbonate 1.191 0.023
CF2O Carbonic difluoride 1.174 0.025
C5H8O Methyl cyclopropyl ketone 1.225 0.027
C2H2O4 Oxalic Acid 1.336 0.028
CO2 Carbon dioxide 1.162 0.028
HOCH2COOH Hydroxyacetic acid 1.210 0.029
C3H7NO dimethylformamide 1.224 0.029
C5H8O Cyclopentanone 1.215 0.029
HFCO formyl fluoride 1.181 0.029
C2H2O4 Oxalic Acid 1.205 0.030
C6H5OCH3 Anisole 1.433 0.030
HCOOH Formic acid 1.202 0.030
H2NCH2COOH Glycine 1.207 0.030
CH3CHO Acetaldehyde 1.216 0.031
CO Carbon monoxide 1.128 0.031
HOCH2COOH Hydroxyacetic acid 1.349 0.031
COBr2 Carbonic dibromide 1.172 0.032
HCONHCH3 N-methylformamide 1.219 0.033
C4H6O Cyclobutanone 1.202 0.033
NH2CONH2 Urea 1.221 0.033
CH2CHCHO Acrolein 1.215 0.034
ClCOClCO Oxalyl chloride 1.182 0.034
H2NCH2COOH Glycine 1.357 0.034
CF3OF Trifluoromethylhypofluorite 1.395 0.035
C2H2O2 Ethanedial 1.212 0.035
C3H6O3 1,3,5-Trioxane 1.421 0.036
CH3CH2CHO Propanal 1.210 0.036
C4H8O2 Ethyl acetate 1.203 0.036
C5H4O2 4-Cyclopentene-1,3-dione 1.208 0.037
C4H6O2 2,3-Butanedione 1.214 0.037
C3H3NO Oxazole 1.357 0.037
CF3COOH trifluoroacetic acid 1.192 0.037
CH2CO Ketene 1.162 0.037
CH2ClCHO chloroacetaldehyde 1.206 0.038
CHONH2 formamide 1.210 0.038
C4H8O2 1,3-Dioxane 1.439 0.038
CH2CHOH ethenol 1.372 0.039
CH3OH Methyl alcohol 1.427 0.040
C3H3NO Oxazole 1.370 0.040
H2CO Formaldehyde 1.205 0.040
CH3CH2OH Ethanol 1.431 0.040
HNCO Isocyanic acid 1.164 0.041
HCOOH Formic acid 1.343 0.041
HOCO+ Hydrocarboxyl cation 1.209 0.042
C4H8O2 Ethyl acetate 1.345 0.042
CH3OC2H5 Ethane, methoxy- 1.415 0.045
C4H6O Furan, 2,5-dihydro- 1.440 0.045
C3H6O 2-Propen-1-ol 1.428 0.046
C3O2 Carbon suboxide 1.146 0.046
HOCH2COOH Hydroxyacetic acid 1.406 0.047
C3H2O3 vinylene carbonate 1.385 0.050
C3H2O3 vinylene carbonate 1.364 0.052
CH3OC2H5 Ethane, methoxy- 1.407 0.058
C4H8O2 1,3-Dioxane 1.393 0.058
C2H5NO3 Nitric acid, ethyl ester 1.430 0.067
CH3CH2O Ethoxy radical 1.388 0.067
C3H8O2 1,3-Propanediol 1.410 0.068
CH2O2 Dioxirane 1.388 0.069
C2H4O Ethylene oxide 1.425 0.081
C4H8O2 Ethyl acetate 1.448 0.082
CH3OCl methyl hypochlorite 1.389 0.088