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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 B2PLYP/6-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.959 -1.024
C3H8O2 Propylene glycol rCO 1.420 2.737 1.317
C3H8O2 Propylene glycol rCC 1.540 2.656 1.116
C3H8O2 Propylene glycol rOH 1.000 1.519 0.519
C3H8O2 Propylene glycol rCH 1.095 0.968 -0.127
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.113 -0.232
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.736 -0.113
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.476 0.428
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.426 1.309
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.175 0.729
C3H7SH 1-Propanethiol rSH 1.336 1.125 -0.211
C3H3NO Isoxazole rCH 1.075 1.421 0.346
C2H4O3 trioxolane124 rCN 1.303 2.191 0.888
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.052 -0.348
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.667 -0.152
C4H10O Methyl propyl ether rCC 1.530 1.095 -0.435
C4H10O Methyl propyl ether rCH 1.099 1.411 0.312
CaO Calcium monoxide rOCa 1.822 2.048 0.226
CuO Copper Monoxide rCuO 1.724 1.606 -0.119
C4H6 1-Methylcyclopropene rCH 1.085 4.220 3.135
C4H6 1-Methylcyclopropene rCH 1.087 3.426 2.339
C4H6 1-Methylcyclopropene rCC 1.476 2.261 0.785
C4H6 1-Methylcyclopropene rCH 1.087 1.823 0.736
C4H6 1-Methylcyclopropene rCH 1.098 1.777 0.679
C4H6 1-Methylcyclopropene rCH 1.098 1.761 0.663
C4H6 1-Methylcyclopropene rCH 1.070 1.510 0.440
C4H6 1-Methylcyclopropene rCC 1.515 1.093 -0.422
C4H6 1-Methylcyclopropene rCC 1.300 1.507 0.207
CH3SO2NH2 methanesulfonamide rCN 1.207 1.693 0.486
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.335 0.112
C4H5N Cyclopropanecarbonitrile rCC 1.513 1.626 0.113
HClO4 perchloric acid rOH 0.980 3.207 2.227
HClO4 perchloric acid rOCl 1.414 1.646 0.232
HClO4 perchloric acid rOCl 1.641 1.431 -0.210
PF3 Phosphorus trifluoride rFP 1.561 1.677 0.116
CaBr Calcium monobromide rCaBr 2.594 2.700 0.106
GaP Gallium monophosphide rPGa 2.450 2.235 -0.215
Cu2 Copper diatomic rCuCu 2.220 2.023 -0.197
NaO sodium monoxide rONa 2.052 1.926 -0.125
Ar2 Argon diatomic rArAr 3.758 4.150 0.392
Ar2+ Argon diatomic cation rArAr 2.320 2.566 0.246
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.280 0.240
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.085 -0.155
CaH Calcium monohydride rCaH 2.003 2.123 0.121
FOO Dioxygen monofluoride radical rFO 1.649 1.483 -0.166
CaCl calcium monochloride rClCa 2.437 2.564 0.127
S4 Sulfur tetramer rSS 2.155 2.690 0.535
CaS Calcium sulfide rSCa 2.318 2.499 0.181
AlP Aluminum monophosphide rAlP 2.400 2.224 -0.176
AlP Aluminum monophosphide rAlP 2.220 2.084 -0.136
Mg2 Magnesium diatomic rMgMg 3.891 4.205 0.315
Al2 Aluminum diatomic rAlAl 2.701 2.908 0.207
CaC Calcium monocarbide rCCa 2.302 2.416 0.115
53 molecules.