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

QCISD(T)/cc-pVDZ 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
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
-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 C3H6O3 1,3,5-Trioxane-0.007
Most positive difference C4H8O2 Ethyl acetate0.074

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C3H6O3 1,3,5-Trioxane 1.421 -0.007
CH3OH Methyl alcohol 1.427 -0.007
HCO Formyl radical 1.198 -0.006
CF3COOH trifluoroacetic acid 1.353 -0.006
CH3CH2O Ethoxy radical 1.388 -0.004
HOCO+ Hydrocarboxyl cation 1.140 -0.002
C2H2O4 Oxalic Acid 1.336 -0.002
C3H6O 2-Propen-1-ol 1.428 -0.001
CH3OC2H5 Ethane, methoxy- 1.415 -0.001
NH2CONH2 Urea 1.221 -0.001
CF3OF Trifluoromethylhypofluorite 1.395 -0.000
HOCH2COOH Hydroxyacetic acid 1.406 0.001
C5H8O Methyl cyclopropyl ketone 1.225 0.001
HOCH2COOH Hydroxyacetic acid 1.349 0.001
C5H8O Cyclopentanone 1.215 0.002
FCO Carbonyl fluoride 1.180 0.003
CH3CHO Acetaldehyde 1.216 0.003
HCONHCH3 N-methylformamide 1.219 0.004
C3H2O3 vinylene carbonate 1.385 0.005
C3H2O3 vinylene carbonate 1.191 0.005
C2H2O2 Ethanedial 1.212 0.006
CH2CHCHO Acrolein 1.215 0.006
BH3CO Borane carbonyl 1.135 0.007
C3H3NO Oxazole 1.357 0.007
HOCH2COOH Hydroxyacetic acid 1.210 0.007
HCOOH Formic acid 1.202 0.007
C3H3NO Oxazole 1.370 0.009
CH3CH2CHO Propanal 1.210 0.009
CF2O Carbonic difluoride 1.174 0.009
CH2ClCHO chloroacetaldehyde 1.206 0.009
C2H2O4 Oxalic Acid 1.205 0.010
HCOOH Formic acid 1.343 0.011
OCSe Carbonyl selenide 1.159 0.011
H2CO Formaldehyde 1.205 0.011
C2H4O Ethylene oxide 1.425 0.011
OCS Carbonyl sulfide 1.160 0.012
C4H8O2 Ethyl acetate 1.203 0.012
CH3OC2H5 Ethane, methoxy- 1.407 0.012
ClCOClCO Oxalyl chloride 1.182 0.013
CO2 Carbon dioxide 1.162 0.014
COBr2 Carbonic dibromide 1.172 0.014
CH2CO Ketene 1.162 0.015
CF3COOH trifluoroacetic acid 1.192 0.015
C4H8O2 Ethyl acetate 1.345 0.016
C3H2O3 vinylene carbonate 1.364 0.017
CO+ carbon monoxide cation 1.115 0.017
CO Carbon monoxide 1.128 0.017
H2COO Dioxymethyl radical 1.272 0.018
C2H5NO3 Nitric acid, ethyl ester 1.430 0.020
C3O2 Carbon suboxide 1.146 0.031
HOCO+ Hydrocarboxyl cation 1.209 0.031
CH3OCl methyl hypochlorite 1.389 0.041
C4H8O2 Ethyl acetate 1.448 0.074