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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 B3PW91/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.303 -107.197
Ar2 Argon dimer rArAr 3.758 5.992 2.234
C5H8 Cyclopentene rCH 1.085 2.142 1.057
C5H8 Cyclopentene rCC 1.518 2.351 0.833
CH3CH2SH ethanethiol rCH 1.095 1.829 0.734
CH3CH2SH ethanethiol rCH 1.095 1.826 0.731
C3H6O 2-Propen-1-ol rOH 0.960 1.491 0.531
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
Be2 Beryllium diatomic rBeBe 2.460 2.011 -0.449
Be2 Beryllium diatomic rBeBe 2.460 2.011 -0.449
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.532 0.441
C4H6O2 2,3-Butanedione rCH 1.114 1.548 0.434
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
CH3CH2SH ethanethiol rCH 1.089 1.519 0.430
CH3CH2SH ethanethiol rCH 1.089 1.517 0.428
CH3CH2SH ethanethiol rCH 1.092 1.519 0.427
CH3CH2SH ethanethiol rCH 1.092 1.517 0.425
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.513 0.421
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.525 0.412
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.521 0.408
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.009 -0.380
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.491 0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
GaP Gallium monophosphide rPGa 2.450 2.086 -0.364
GaP Gallium monophosphide rPGa 2.450 2.086 -0.364
GaP Gallium monophosphide rPGa 2.450 2.086 -0.364
GaP Gallium monophosphide rPGa 2.450 2.086 -0.364
Al2 Aluminum diatomic rAlAl 2.701 3.040 0.339
AlP Aluminum monophosphide rAlP 2.400 2.081 -0.319
AlP Aluminum monophosphide rAlP 2.400 2.081 -0.319
AlP Aluminum monophosphide rAlP 2.400 2.081 -0.319
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.403 0.316
C3H3NO Oxazole rCH 1.075 1.384 0.309
C4H8O2 1,3-Dioxane rCH 1.095 1.399 0.304
CH3CH2SH ethanethiol rCS 1.820 1.517 -0.303
CH3CH2SH ethanethiol rCS 1.820 1.519 -0.301
CH3CH2SH ethanethiol rCC 1.528 1.829 0.301
C4H8O2 Ethyl acetate rCO 1.203 1.501 0.298
CH3CH2SH ethanethiol rCC 1.528 1.826 0.298
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.514 0.289
Mg2 Magnesium diatomic rMgMg 3.891 3.608 -0.283
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.514 -0.282
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.515 -0.281
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.283 0.243
Al2 Aluminum diatomic rAlAl 2.701 2.487 -0.214
Al2 Aluminum diatomic rAlAl 2.701 2.487 -0.214
GaP Gallium monophosphide rPGa 2.450 2.239 -0.211
GaP Gallium monophosphide rPGa 2.450 2.239 -0.211
GaP Gallium monophosphide rPGa 2.450 2.239 -0.211
GaP Gallium monophosphide rPGa 2.450 2.239 -0.211
Si2 Silicon diatomic rSiSi 2.246 2.056 -0.190
BeH beryllium monohydride rBeH 1.343 1.159 -0.184
AlP Aluminum monophosphide rAlP 2.400 2.217 -0.183
AlP Aluminum monophosphide rAlP 2.400 2.217 -0.183
AlP Aluminum monophosphide rAlP 2.400 2.217 -0.183
AlP Aluminum monophosphide rAlP 2.260 2.081 -0.179
AlP Aluminum monophosphide rAlP 2.260 2.081 -0.179
AlP Aluminum monophosphide rAlP 2.260 2.081 -0.179
GaP Gallium monophosphide rPGa 2.250 2.086 -0.164
GaP Gallium monophosphide rPGa 2.250 2.086 -0.164
GaP Gallium monophosphide rPGa 2.250 2.086 -0.164
GaP Gallium monophosphide rPGa 2.250 2.086 -0.164
CH3CH2O Ethoxy radical rCC 1.521 1.358 -0.163
GaP Gallium monophosphide rPGa 2.240 2.086 -0.154
GaP Gallium monophosphide rPGa 2.240 2.086 -0.154
GaP Gallium monophosphide rPGa 2.240 2.086 -0.154
GaP Gallium monophosphide rPGa 2.240 2.086 -0.154
C5H8 Cyclopentene rCC 1.350 1.503 0.153
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.087 -0.153
BeCl beryllium monochloride rBeCl 1.797 1.648 -0.149
ClF3 Chlorine trifluoride rFCl 1.597 1.737 0.141
ClF3 Chlorine trifluoride rFCl 1.597 1.737 0.141
AlP Aluminum monophosphide rAlP 2.220 2.081 -0.139
AlP Aluminum monophosphide rAlP 2.220 2.081 -0.139
AlP Aluminum monophosphide rAlP 2.220 2.081 -0.139
GaP Gallium monophosphide rPGa 2.110 2.239 0.129
GaP Gallium monophosphide rPGa 2.110 2.239 0.129
GaP Gallium monophosphide rPGa 2.110 2.239 0.129
GaP Gallium monophosphide rPGa 2.110 2.239 0.129
AlN Aluminum nitride rNAl 1.786 1.676 -0.110
C3H3NO Oxazole rCN 1.395 1.287 -0.108
C12H8 biphenylene rCC 1.524 1.416 -0.108
C12H8 biphenylene rCC 1.524 1.416 -0.108
C5H8O Cyclopentanone rCH 1.095 1.203 0.108
SiP Silicon monophosphide rSiP 2.078 1.982 -0.096
Si2 Silicon diatomic rSiSi 2.246 2.157 -0.089
Ne2+ Neon dimer cation rNeNe 1.765 1.844 0.079
SiC silicon monocarbide rCSi 1.722 1.643 -0.079
SiC silicon monocarbide rCSi 1.722 1.643 -0.079
BC boron monocarbide rBC 1.491 1.416 -0.075
CHCCH2CH3 1-Butyne rCC 1.457 1.530 0.073
CO Carbon monoxide rCO 1.128 1.200 0.072
B2 Boron diatomic rBB 1.590 1.518 -0.072
B2 Boron diatomic rBB 1.590 1.518 -0.072
C12H8 biphenylene rCC 1.432 1.502 0.070
C12H8 biphenylene rCC 1.432 1.502 0.070
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.512 -0.068
CH3CHNOH Acetaldoxime rCC 1.550 1.487 -0.063
GaCl3 Gallium trichloride rClGa 2.180 2.119 -0.061
BN boron nitride rBN 1.325 1.264 -0.061
BN boron nitride rBN 1.325 1.264 -0.061
CH3CHNOH Acetaldoxime rCC 1.550 1.489 -0.061
C2 Carbon diatomic rCC 1.243 1.303 0.060
C2 Carbon diatomic rCC 1.243 1.303 0.060
He2+ helium dimer cation rHeHe 1.081 1.139 0.059
Li2 Lithium diatomic rLiLi 2.673 2.731 0.058
C5H10 2-Pentene, (E)- rCC 1.576 1.520 -0.056
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.345 -0.055
BHCl2 Borane, dichloro- rBH 1.130 1.184 0.054
Ne2 Neon dimer rNeNe 3.100 3.154 0.054
113 molecules.