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

PBEPBEultrafine/aug-cc-pVTZ for rCO

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


Differences greater than 0.090 are in the 0.090 bin. Differences less than -0.030 are in the -0.030 bin.

histogram chart 30
histogram chart 25 histogram chart
histogram chart 20 histogram chart
histogram chart 15 histogram chart
histogram chart 10 histogram chart histogram chart
histogram chart 5 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.030 -0.020 -0.010 0.000 0.010 0.020 0.030 0.040 0.050 0.060 0.070 0.080 0.090
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference C2H4O4 Formic acid dimer-0.026
Most positive difference C4H8O2 Ethyl acetate0.066

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C2H4O4 Formic acid dimer 1.320 -0.026
HCO Formyl radical 1.198 -0.015
C2H2O4 Oxalic Acid 1.336 -0.002
C3H6O3 1,3,5-Trioxane 1.421 -0.002
FCO Carbonyl fluoride 1.180 -0.002
CH3CHO Acetaldehyde 1.216 -0.001
C5H8O Cyclopentanone 1.215 0.001
C3H2O3 vinylene carbonate 1.385 0.001
C2H2O2 Ethanedial 1.212 0.001
CH3OC2H5 Ethane, methoxy- 1.415 0.001
CH3OH Methyl alcohol 1.427 0.002
H2COO Dioxymethyl radical 1.272 0.004
H2CO Formaldehyde 1.205 0.005
CH3CH2OH Ethanol 1.431 0.005
CH3CH2CHO Propanal 1.210 0.005
CH2CHCHO Acrolein 1.215 0.005
C3H3NO Oxazole 1.370 0.005
NH2CONH2 Urea 1.221 0.005
C3H2O3 vinylene carbonate 1.191 0.005
C3H3NO Oxazole 1.357 0.006
CH3OCH3 Dimethyl ether 1.411 0.006
HCOOH Formic acid 1.202 0.006
CF3OF Trifluoromethylhypofluorite 1.395 0.007
CH3COCH3 Acetone 1.214 0.007
C4H4O Furan 1.362 0.007
CO+ carbon monoxide cation 1.115 0.008
CF2O Carbonic difluoride 1.174 0.008
ClCOClCO Oxalyl chloride 1.182 0.008
HCONHCH3 N-methylformamide 1.219 0.009
OCSe Carbonyl selenide 1.159 0.009
C2H2O4 Oxalic Acid 1.205 0.009
CO Carbon monoxide 1.128 0.009
OCS Carbonyl sulfide 1.160 0.009
BH3CO Borane carbonyl 1.135 0.009
CH2CO Ketene 1.162 0.010
CO2 Carbon dioxide 1.162 0.010
C3H6O 2-Propen-1-ol 1.428 0.011
CHONH2 formamide 1.210 0.011
HCOOH Formic acid 1.343 0.012
C2H4O Ethylene oxide 1.425 0.012
C4H8O2 Ethyl acetate 1.203 0.013
C4H8O2 Ethyl acetate 1.345 0.016
CH3OC2H5 Ethane, methoxy- 1.407 0.017
C3H2O3 vinylene carbonate 1.364 0.020
C3O2 Carbon suboxide 1.146 0.027
C2H4O4 Formic acid dimer 1.217 0.033
C4H8O2 Ethyl acetate 1.448 0.066