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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 SVWN/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.307 -107.193
CH3CH2SH ethanethiol rCH 1.095 1.807 0.712
Mg2 Magnesium diatomic rMgMg 3.891 3.371 -0.520
C3H6O 2-Propen-1-ol rOH 0.960 1.475 0.515
Be2 Beryllium diatomic rBeBe 2.460 1.993 -0.467
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.098 -0.442
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.515 0.424
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.099 -0.423
CH3CH2SH ethanethiol rCH 1.089 1.500 0.411
CH3CH2SH ethanethiol rCH 1.092 1.500 0.408
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.496 0.404
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.101 -0.395
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.021 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
Ar2 Argon dimer rArAr 3.758 3.393 -0.365
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.473 0.362
NH3NH3 Ammonia Dimer rCC 1.389 1.028 -0.361
AlP Aluminum monophosphide rAlP 2.400 2.066 -0.334
AlP Aluminum monophosphide rAlP 2.400 2.066 -0.334
AlP Aluminum monophosphide rAlP 2.400 2.066 -0.334
CH3CH2SH ethanethiol rCS 1.820 1.500 -0.320
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.389 0.302
C3H3NO Oxazole rCH 1.075 1.376 0.301
C4H8O2 Ethyl acetate rCO 1.203 1.484 0.281
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.505 0.280
CH3CH2SH ethanethiol rCC 1.528 1.807 0.279
GaP Gallium monophosphide rPGa 2.450 2.200 -0.250
GaP Gallium monophosphide rPGa 2.450 2.200 -0.250
GaP Gallium monophosphide rPGa 2.450 2.200 -0.250
GaP Gallium monophosphide rPGa 2.450 2.200 -0.250
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.255 0.215
AlP Aluminum monophosphide rAlP 2.400 2.199 -0.201
AlP Aluminum monophosphide rAlP 2.400 2.199 -0.201
AlP Aluminum monophosphide rAlP 2.400 2.199 -0.201
GaP Gallium monophosphide rPGa 2.110 2.311 0.201
GaP Gallium monophosphide rPGa 2.110 2.311 0.201
GaP Gallium monophosphide rPGa 2.110 2.311 0.201
GaP Gallium monophosphide rPGa 2.110 2.311 0.201
AlP Aluminum monophosphide rAlP 2.260 2.066 -0.194
AlP Aluminum monophosphide rAlP 2.260 2.066 -0.194
AlP Aluminum monophosphide rAlP 2.260 2.066 -0.194
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.072 -0.168
AlP Aluminum monophosphide rAlP 2.220 2.066 -0.154
AlP Aluminum monophosphide rAlP 2.220 2.066 -0.154
AlP Aluminum monophosphide rAlP 2.220 2.066 -0.154
GaP Gallium monophosphide rPGa 2.450 2.311 -0.139
GaP Gallium monophosphide rPGa 2.450 2.311 -0.139
GaP Gallium monophosphide rPGa 2.450 2.311 -0.139
GaP Gallium monophosphide rPGa 2.450 2.311 -0.139
ClF3 Chlorine trifluoride rFCl 1.597 1.735 0.138
ClF3 Chlorine trifluoride rFCl 1.597 1.735 0.138
C12H8 biphenylene rCC 1.524 1.413 -0.111
C12H8 biphenylene rCC 1.524 1.413 -0.111
C5H8O Cyclopentanone rCH 1.095 1.205 0.110
C3H3NO Oxazole rCN 1.395 1.287 -0.109
Na2 Sodium diatomic rNaNa 3.079 2.971 -0.107
GaP Gallium monophosphide rPGa 2.110 2.200 0.090
GaP Gallium monophosphide rPGa 2.110 2.200 0.090
GaP Gallium monophosphide rPGa 2.110 2.200 0.090
GaP Gallium monophosphide rPGa 2.110 2.200 0.090
GaCl3 Gallium trichloride rClGa 2.180 2.094 -0.086
SiC silicon monocarbide rCSi 1.722 1.638 -0.084
Be2 Beryllium diatomic rBeBe 2.460 2.381 -0.079
CH3CHNOH Acetaldoxime rCC 1.550 1.472 -0.078
TiH Titanium monohydride rHTi 1.785 1.707 -0.078
CO Carbon monoxide rCO 1.128 1.203 0.075
GaP Gallium monophosphide rPGa 2.240 2.311 0.071
GaP Gallium monophosphide rPGa 2.240 2.311 0.071
GaP Gallium monophosphide rPGa 2.240 2.311 0.071
GaP Gallium monophosphide rPGa 2.240 2.311 0.071
B2 Boron diatomic rBB 1.590 1.519 -0.071
GaO Gallium monoxide rOGa 1.743 1.676 -0.067
AlP Aluminum monophosphide rAlP 2.260 2.199 -0.061
AlP Aluminum monophosphide rAlP 2.260 2.199 -0.061
AlP Aluminum monophosphide rAlP 2.260 2.199 -0.061
GaP Gallium monophosphide rPGa 2.250 2.311 0.061
GaP Gallium monophosphide rPGa 2.250 2.311 0.061
GaP Gallium monophosphide rPGa 2.250 2.311 0.061
GaP Gallium monophosphide rPGa 2.250 2.311 0.061
C2 Carbon diatomic rCC 1.243 1.303 0.060
BN boron nitride rBN 1.325 1.265 -0.060
C4F6 perfluorobutadiene rCC 1.488 1.429 -0.059
C12H8 biphenylene rCC 1.432 1.491 0.059
C12H8 biphenylene rCC 1.432 1.491 0.059
C4F6 perfluorobutadiene rCC 1.488 1.430 -0.058
CHCCH2CH3 1-Butyne rCC 1.457 1.515 0.058
Ne2+ Neon dimer cation rNeNe 1.765 1.823 0.058
C3H5 Allyl radical rCC 1.428 1.372 -0.056
C3H5 Allyl radical rCC 1.428 1.372 -0.056
CaH Calcium monohydride rHCa 2.003 1.950 -0.052
GaP Gallium monophosphide rPGa 2.250 2.200 -0.050
GaP Gallium monophosphide rPGa 2.250 2.200 -0.050
GaP Gallium monophosphide rPGa 2.250 2.200 -0.050
GaP Gallium monophosphide rPGa 2.250 2.200 -0.050
95 molecules.