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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/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.310 -107.190
CH3CH2SH ethanethiol rCH 1.095 1.822 0.727
CH3CH2SH ethanethiol rCH 1.095 1.821 0.726
Ne2 Neon dimer rNeNe 3.100 2.505 -0.595
C3H6O 2-Propen-1-ol rOH 0.960 1.497 0.537
Be2 Beryllium diatomic rBeBe 2.460 2.009 -0.451
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.091 -0.449
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.533 0.442
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.093 -0.429
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.518 0.426
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.092 -0.404
NH3NH3 Ammonia Dimer rCC 1.394 1.003 -0.391
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.497 0.386
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.402 0.315
AlP Aluminum monophosphide rAlP 2.400 2.086 -0.314
AlP Aluminum monophosphide rAlP 2.400 2.086 -0.314
AlP Aluminum monophosphide rAlP 2.400 2.086 -0.314
C3H3NO Oxazole rCH 1.075 1.386 0.311
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
C4H8O2 Ethyl acetate rCO 1.203 1.505 0.302
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCC 1.528 1.822 0.294
CH3CH2SH ethanethiol rCC 1.528 1.821 0.293
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.512 0.287
Be2 Beryllium diatomic rBeBe 2.460 2.731 0.271
GaP Gallium monophosphide rPGa 2.450 2.223 -0.227
GaP Gallium monophosphide rPGa 2.450 2.223 -0.227
GaP Gallium monophosphide rPGa 2.450 2.223 -0.227
GaP Gallium monophosphide rPGa 2.450 2.223 -0.227
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.265 0.225
Ar2 Argon dimer rArAr 3.758 3.981 0.223
NaK Sodium Potassium rNaK 3.589 3.387 -0.202
AlP Aluminum monophosphide rAlP 2.400 2.206 -0.194
AlP Aluminum monophosphide rAlP 2.400 2.206 -0.194
AlP Aluminum monophosphide rAlP 2.400 2.206 -0.194
AlP Aluminum monophosphide rAlP 2.260 2.086 -0.174
AlP Aluminum monophosphide rAlP 2.260 2.086 -0.174
AlP Aluminum monophosphide rAlP 2.260 2.086 -0.174
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.073 -0.167
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
CH3CH2O Ethoxy radical rCC 1.521 1.367 -0.154
Na2 Sodium diatomic rNaNa 3.079 2.926 -0.153
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
Mg2 Magnesium diatomic rMgMg 3.891 3.749 -0.142
AlP Aluminum monophosphide rAlP 2.220 2.086 -0.134
AlP Aluminum monophosphide rAlP 2.220 2.086 -0.134
AlP Aluminum monophosphide rAlP 2.220 2.086 -0.134
GaP Gallium monophosphide rPGa 2.110 2.223 0.113
GaP Gallium monophosphide rPGa 2.110 2.223 0.113
GaP Gallium monophosphide rPGa 2.110 2.223 0.113
GaP Gallium monophosphide rPGa 2.110 2.223 0.113
C3H3NO Oxazole rCN 1.395 1.286 -0.109
ClF3 Chlorine trifluoride rFCl 1.597 1.706 0.109
ClF3 Chlorine trifluoride rFCl 1.597 1.706 0.109
PF3 Phosphorus trifluoride rFP 1.561 1.668 0.107
C12H8 biphenylene rCC 1.524 1.417 -0.107
C12H8 biphenylene rCC 1.524 1.417 -0.107
C5H8O Cyclopentanone rCH 1.095 1.198 0.103
CaH Calcium monohydride rHCa 2.003 2.095 0.092
K2 Potassium dimer rKK 3.905 3.815 -0.090
NF3 Nitrogen trifluoride rNF 1.365 1.454 0.089
SiC silicon monocarbide rCSi 1.722 1.636 -0.085
FNO Nitrosyl fluoride rNF 1.512 1.427 -0.085
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
C3H4O Cyclopropanone rCO 1.191 1.267 0.076
CHCCH2CH3 1-Butyne rCC 1.457 1.533 0.076
C12H8 biphenylene rCC 1.432 1.505 0.073
C12H8 biphenylene rCC 1.432 1.505 0.073
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
B2 Boron diatomic rBB 1.590 1.517 -0.073
FNO2 Nitryl fluoride rNF 1.467 1.396 -0.071
As4 Arsenic tetramer rAsAs 2.435 2.365 -0.070
PCl3 Phosphorus trichloride rPCl 2.043 1.974 -0.069
CO Carbon monoxide rCO 1.128 1.197 0.069
BN boron nitride rBN 1.325 1.260 -0.065
C2 Carbon diatomic rCC 1.243 1.305 0.063
H2O2 Hydrogen peroxide rOO 1.475 1.413 -0.062
GaCl3 Gallium trichloride rClGa 2.180 2.119 -0.061
CH2O2 Dioxirane rOO 1.516 1.456 -0.060
B2 Boron diatomic rBB 1.590 1.649 0.059
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
GaAs Gallium arsenide rGaAs 2.530 2.476 -0.054
AlP Aluminum monophosphide rAlP 2.260 2.206 -0.054
AlP Aluminum monophosphide rAlP 2.260 2.206 -0.054
AlP Aluminum monophosphide rAlP 2.260 2.206 -0.054
F2 Fluorine diatomic rFF 1.412 1.359 -0.053
O3 Ozone rOO 1.278 1.226 -0.052
C4H6 Methylenecyclopropane rCH 1.088 1.036 -0.052
CH3ONO Methyl nitrite rNO 1.398 1.346 -0.052
HOF Hypofluorous acid rFO 1.442 1.390 -0.052
GaAs Gallium arsenide rGaAs 2.530 2.479 -0.051
C4H6 Methylenecyclopropane rCH 1.090 1.040 -0.050
112 molecules.