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Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at CCD/6-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H6O2S Dimethyl sulfone rSO 1.431 1.634 0.203
C2H6O2S Dimethyl sulfone rCS 1.777 1.575 -0.202
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.424 1.307
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.174 0.728
C3H3NO Isoxazole rCH 1.075 1.428 0.353
C2H4O3 trioxolane124 rCN 1.303 2.188 0.885
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
C4H10O Methyl propyl ether rCC 1.530 1.097 -0.433
C4H10O Methyl propyl ether rCH 1.099 1.414 0.315
C4H10O Propane, 2-methoxy- rCC 1.519 3.782 2.263
C4H10O Propane, 2-methoxy- rCO 1.422 3.071 1.649
C4H10O Propane, 2-methoxy- rCH 1.090 2.540 1.450
C4H10O Propane, 2-methoxy- rCC 1.528 2.787 1.259
C4H10O Propane, 2-methoxy- rCH 1.095 1.769 0.674
C4H10O Propane, 2-methoxy- rCH 1.095 1.417 0.322
CaO Calcium monoxide rOCa 1.822 2.124 0.302
C4H6 1-Methylcyclopropene rCH 1.085 4.224 3.139
C4H6 1-Methylcyclopropene rCH 1.087 3.429 2.342
C4H6 1-Methylcyclopropene rCC 1.476 2.264 0.788
C4H6 1-Methylcyclopropene rCH 1.087 1.827 0.740
C4H6 1-Methylcyclopropene rCH 1.098 1.782 0.684
C4H6 1-Methylcyclopropene rCH 1.098 1.768 0.670
C4H6 1-Methylcyclopropene rCH 1.070 1.508 0.438
C4H6 1-Methylcyclopropene rCC 1.515 1.095 -0.420
C4H6 1-Methylcyclopropene rCC 1.300 1.510 0.210
CH3SO2NH2 methanesulfonamide rCN 1.207 1.678 0.471
H2SO4 Sulfuric acid rOH 0.970 2.870 1.900
PF3 Phosphorus trifluoride rFP 1.561 1.676 0.115
CaBr Calcium monobromide rCaBr 2.594 2.712 0.119
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
Ne2 Neon diatomic rNeNe 3.100 2.605 -0.495
ArH+ Argon hydride cation rArH 1.292 1.441 0.149
NaO sodium monoxide rONa 2.052 1.939 -0.113
Ar2 Argon diatomic rArAr 3.758 4.222 0.464
Ar2+ Argon diatomic cation rArAr 2.320 2.523 0.203
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.269 0.229
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.080 -0.160
HSSSH trisulfane rHS 1.344 2.077 0.734
CrH Chromium hydride rHCr 1.655 1.805 0.150
Be2 Beryllium diatomic rBeBe 2.460 4.689 2.229
CaH Calcium monohydride rCaH 2.003 2.144 0.142
FOO Dioxygen monofluoride radical rFO 1.649 1.386 -0.263
CaCl calcium monochloride rClCa 2.437 2.561 0.124
CaS Calcium sulfide rSCa 2.318 2.519 0.202
HBO Boron hydride oxide rBO 1.200 2.381 1.181
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
AlP Aluminum monophosphide rAlP 2.220 2.074 -0.146
K2 Potassium diatomic rKK 3.905 4.069 0.164
Mg2 Magnesium diatomic rMgMg 3.891 2.575 -1.315
Al2 Aluminum diatomic rAlAl 2.701 2.494 -0.208
CaC Calcium monocarbide rCCa 2.302 2.408 0.106
51 molecules.