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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 M06-2X/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.311 -107.189
CH3CH2SH ethanethiol rCH 1.095 1.823 0.728
CH3CH2SH ethanethiol rCH 1.095 1.822 0.727
C3H6O 2-Propen-1-ol rOH 0.960 1.494 0.534
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.088 -0.452
Be2 Beryllium diatomic rBeBe 2.460 2.008 -0.452
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.530 0.439
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.089 -0.433
CH3CH2SH ethanethiol rCH 1.089 1.519 0.430
CH3CH2SH ethanethiol rCH 1.089 1.518 0.429
CH3CH2SH ethanethiol rCH 1.092 1.519 0.427
CH3CH2SH ethanethiol rCH 1.092 1.518 0.426
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.514 0.422
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.513 0.421
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.088 -0.408
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.495 0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
GaP Gallium monophosphide rPGa 2.450 2.109 -0.341
GaP Gallium monophosphide rPGa 2.450 2.109 -0.341
GaP Gallium monophosphide rPGa 2.450 2.109 -0.341
GaP Gallium monophosphide rPGa 2.450 2.109 -0.341
Ar2 Argon dimer rArAr 3.758 4.094 0.336
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.399 0.312
C3H3NO Oxazole rCH 1.075 1.386 0.311
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
AlP Aluminum monophosphide rAlP 2.400 2.094 -0.306
AlP Aluminum monophosphide rAlP 2.400 2.094 -0.306
AlP Aluminum monophosphide rAlP 2.400 2.094 -0.306
CH3CH2SH ethanethiol rCS 1.820 1.518 -0.302
CH3CH2SH ethanethiol rCS 1.820 1.519 -0.301
C4H8O2 Ethyl acetate rCO 1.203 1.501 0.298
CH3CH2SH ethanethiol rCC 1.528 1.823 0.295
CH3CH2SH ethanethiol rCC 1.528 1.822 0.294
Be2 Beryllium diatomic rBeBe 2.460 2.748 0.288
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.511 0.286
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.268 0.228
Ne2 Neon dimer rNeNe 3.100 2.877 -0.223
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
AlP Aluminum monophosphide rAlP 2.400 2.214 -0.186
AlP Aluminum monophosphide rAlP 2.400 2.214 -0.186
AlP Aluminum monophosphide rAlP 2.400 2.214 -0.186
AlP Aluminum monophosphide rAlP 2.260 2.094 -0.166
AlP Aluminum monophosphide rAlP 2.260 2.094 -0.166
AlP Aluminum monophosphide rAlP 2.260 2.094 -0.166
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.077 -0.163
CH3CH2O Ethoxy radical rCC 1.521 1.369 -0.152
GaP Gallium monophosphide rPGa 2.250 2.109 -0.141
GaP Gallium monophosphide rPGa 2.250 2.109 -0.141
GaP Gallium monophosphide rPGa 2.250 2.109 -0.141
GaP Gallium monophosphide rPGa 2.250 2.109 -0.141
GaP Gallium monophosphide rPGa 2.110 2.250 0.140
GaP Gallium monophosphide rPGa 2.110 2.250 0.140
GaP Gallium monophosphide rPGa 2.110 2.250 0.140
GaP Gallium monophosphide rPGa 2.110 2.250 0.140
GaP Gallium monophosphide rPGa 2.240 2.109 -0.131
GaP Gallium monophosphide rPGa 2.240 2.109 -0.131
GaP Gallium monophosphide rPGa 2.240 2.109 -0.131
GaP Gallium monophosphide rPGa 2.240 2.109 -0.131
Na2 Sodium diatomic rNaNa 3.079 2.951 -0.128
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
ClF3 Chlorine trifluoride rFCl 1.597 1.712 0.115
ClF3 Chlorine trifluoride rFCl 1.597 1.712 0.115
C3H3NO Oxazole rCN 1.395 1.284 -0.112
PF3 Phosphorus trifluoride rFP 1.561 1.672 0.111
C12H8 biphenylene rCC 1.524 1.414 -0.110
C12H8 biphenylene rCC 1.524 1.414 -0.110
C5H8O Cyclopentanone rCH 1.095 1.199 0.104
Mg2 Magnesium diatomic rMgMg 3.891 3.796 -0.094
NF3 Nitrogen trifluoride rNF 1.365 1.456 0.091
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
SiC silicon monocarbide rCSi 1.722 1.643 -0.079
C3H4O Cyclopropanone rCO 1.191 1.268 0.077
B2 Boron diatomic rBB 1.590 1.514 -0.076
C12H8 biphenylene rCC 1.432 1.506 0.074
C12H8 biphenylene rCC 1.432 1.506 0.074
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
CHCCH2CH3 1-Butyne rCC 1.457 1.530 0.073
PCl3 Phosphorus trichloride rPCl 2.043 1.974 -0.069
BN boron nitride rBN 1.325 1.258 -0.067
CO Carbon monoxide rCO 1.128 1.195 0.066
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
B2 Boron diatomic rBB 1.590 1.648 0.058
H2O2 Hydrogen peroxide rOO 1.475 1.418 -0.057
CH3CHNOH Acetaldoxime rCC 1.550 1.493 -0.057
C2 Carbon diatomic rCC 1.243 1.300 0.057
CH2O2 Dioxirane rOO 1.516 1.459 -0.057
GaCl3 Gallium trichloride rClGa 2.180 2.127 -0.053
C4H6 Methylenecyclopropane rCH 1.088 1.035 -0.053
O3 Ozone rOO 1.278 1.226 -0.052
FNO Nitrosyl fluoride rNF 1.512 1.460 -0.052
FNO2 Nitryl fluoride rNF 1.467 1.415 -0.052
CH3ONO Methyl nitrite rNO 1.398 1.347 -0.051
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
C3H5 Allyl radical rCC 1.428 1.378 -0.050
C3H5 Allyl radical rCC 1.428 1.378 -0.050
103 molecules.