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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 MP2=FULL/6-31G(2df,p)

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 1.814 0.719
CH3CH2SH ethanethiol rCH 1.095 1.811 0.716
Ne2 Neon dimer rNeNe 3.100 2.527 -0.573
Be2 Beryllium diatomic rBeBe 2.460 2.006 -0.454
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.527 0.436
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.089 -0.433
CH3CH2SH ethanethiol rCH 1.089 1.517 0.428
CH3CH2SH ethanethiol rCH 1.089 1.517 0.428
CH3CH2SH ethanethiol rCH 1.092 1.517 0.425
CH3CH2SH ethanethiol rCH 1.092 1.517 0.425
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.513 0.421
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.511 0.419
GaP Gallium monophosphide rPGa 2.450 2.034 -0.416
GaP Gallium monophosphide rPGa 2.450 2.034 -0.416
GaP Gallium monophosphide rPGa 2.450 2.034 -0.416
GaP Gallium monophosphide rPGa 2.450 2.034 -0.416
C4H6O2 2,3-Butanedione rCH 1.114 1.530 0.416
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.523 0.410
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.089 -0.407
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.519 0.406
NH3NH3 Ammonia Dimer rCC 1.394 0.999 -0.395
NH3NH3 Ammonia Dimer rCC 1.389 1.005 -0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.491 0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
AlP Aluminum monophosphide rAlP 2.400 2.043 -0.357
AlP Aluminum monophosphide rAlP 2.400 2.043 -0.357
AlP Aluminum monophosphide rAlP 2.400 2.043 -0.357
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
C3H3NO Oxazole rCH 1.075 1.382 0.307
CH3CH2SH ethanethiol rCS 1.820 1.517 -0.303
CH3CH2SH ethanethiol rCS 1.820 1.517 -0.303
C4H8O2 1,3-Dioxane rCH 1.095 1.396 0.301
C4H8O2 Ethyl acetate rCO 1.203 1.499 0.296
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.512 0.287
CH3CH2SH ethanethiol rCC 1.528 1.814 0.286
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.512 -0.284
CH3CH2SH ethanethiol rCC 1.528 1.811 0.283
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.513 -0.283
GaP Gallium monophosphide rPGa 2.450 2.176 -0.274
GaP Gallium monophosphide rPGa 2.450 2.176 -0.274
GaP Gallium monophosphide rPGa 2.450 2.176 -0.274
GaP Gallium monophosphide rPGa 2.450 2.176 -0.274
Al2 Aluminum diatomic rAlAl 2.701 2.960 0.258
Cu2 Copper dimer rCuCu 2.220 1.984 -0.236
AlP Aluminum monophosphide rAlP 2.260 2.043 -0.217
AlP Aluminum monophosphide rAlP 2.260 2.043 -0.217
AlP Aluminum monophosphide rAlP 2.260 2.043 -0.217
GaP Gallium monophosphide rPGa 2.250 2.034 -0.216
GaP Gallium monophosphide rPGa 2.250 2.034 -0.216
GaP Gallium monophosphide rPGa 2.250 2.034 -0.216
GaP Gallium monophosphide rPGa 2.250 2.034 -0.216
AlP Aluminum monophosphide rAlP 2.400 2.186 -0.214
AlP Aluminum monophosphide rAlP 2.400 2.186 -0.214
AlP Aluminum monophosphide rAlP 2.400 2.186 -0.214
B2 Boron diatomic rBB 1.590 1.379 -0.211
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.250 0.210
GaP Gallium monophosphide rPGa 2.240 2.034 -0.206
GaP Gallium monophosphide rPGa 2.240 2.034 -0.206
GaP Gallium monophosphide rPGa 2.240 2.034 -0.206
GaP Gallium monophosphide rPGa 2.240 2.034 -0.206
Si2 Silicon diatomic rSiSi 2.246 2.058 -0.188
AlP Aluminum monophosphide rAlP 2.220 2.043 -0.177
AlP Aluminum monophosphide rAlP 2.220 2.043 -0.177
AlP Aluminum monophosphide rAlP 2.220 2.043 -0.177
NaK Sodium Potassium rNaK 3.589 3.415 -0.174
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.069 -0.171
Be2 Beryllium diatomic rBeBe 2.460 2.624 0.164
AlN Aluminum nitride rNAl 1.786 1.624 -0.162
CH3CH2O Ethoxy radical rCC 1.521 1.374 -0.147
FO Oxygen monofluoride rFO 1.354 1.499 0.144
ClF3 Chlorine trifluoride rFCl 1.597 1.730 0.133
ClF3 Chlorine trifluoride rFCl 1.597 1.730 0.133
CuF Copper monofluoride rCuF 1.745 1.617 -0.127
GaAs Gallium arsenide rGaAs 2.530 2.409 -0.121
CuCl Copper monochloride rCuCl 2.051 1.938 -0.114
GaAs Gallium arsenide rGaAs 2.530 2.417 -0.113
C5H8O Cyclopentanone rCH 1.095 1.207 0.112
ZnS Zinc sulfide rSZn 2.046 2.159 0.112
BC boron monocarbide rBC 1.491 1.379 -0.112
PF3 Phosphorus trifluoride rFP 1.561 1.670 0.109
Mg2 Magnesium diatomic rMgMg 3.891 3.782 -0.109
C12H8 biphenylene rCC 1.524 1.417 -0.107
C12H8 biphenylene rCC 1.524 1.417 -0.107
VO Vanadium monoxide rVO 1.589 1.485 -0.104
C3H3NO Oxazole rCN 1.395 1.296 -0.099
NF3 Nitrogen trifluoride rNF 1.365 1.463 0.098
K2 Potassium dimer rKK 3.905 4.000 0.095
CuH Copper monohydride rHCu 1.463 1.368 -0.095
CuH Copper monohydride rHCu 1.463 1.368 -0.095
SiP Silicon monophosphide rSiP 2.078 1.984 -0.093
SiP Silicon monophosphide rSiP 2.078 1.987 -0.091
CaCl calcium monochloride rClCa 2.437 2.521 0.084
CaH Calcium monohydride rHCa 2.003 2.086 0.084
CaH Calcium monohydride rHCa 2.003 2.086 0.084
Na2 Sodium diatomic rNaNa 3.079 2.996 -0.083
GaCl3 Gallium trichloride rClGa 2.180 2.098 -0.083
FNO Nitrosyl fluoride rNF 1.512 1.430 -0.082
CHCl3 Chloroform rCCl 1.762 1.680 -0.082
C3H4O Cyclopropanone rCO 1.191 1.272 0.081
GaP Gallium monophosphide rPGa 2.110 2.034 -0.076
GaP Gallium monophosphide rPGa 2.110 2.034 -0.076
GaP Gallium monophosphide rPGa 2.110 2.034 -0.076
GaP Gallium monophosphide rPGa 2.110 2.034 -0.076
As4 Arsenic tetramer rAsAs 2.435 2.360 -0.075
AlP Aluminum monophosphide rAlP 2.260 2.186 -0.074
AlP Aluminum monophosphide rAlP 2.260 2.186 -0.074
AlP Aluminum monophosphide rAlP 2.260 2.186 -0.074
GaP Gallium monophosphide rPGa 2.250 2.176 -0.074
GaP Gallium monophosphide rPGa 2.250 2.176 -0.074
GaP Gallium monophosphide rPGa 2.250 2.176 -0.074
GaP Gallium monophosphide rPGa 2.250 2.176 -0.074
B2 Boron diatomic rBB 1.590 1.516 -0.074
C2 Carbon diatomic rCC 1.243 1.316 0.074
C2 Carbon diatomic rCC 1.243 1.316 0.074
B2 Boron diatomic rBB 1.590 1.516 -0.074
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
PCl3 Phosphorus trichloride rPCl 2.043 1.971 -0.072
CHCCH2CH3 1-Butyne rCC 1.457 1.528 0.071
CuO Copper Monoxide rCuO 1.724 1.655 -0.069
C12H8 biphenylene rCC 1.432 1.499 0.067
C12H8 biphenylene rCC 1.432 1.499 0.067
NaLi lithium sodium rLiNa 2.889 2.822 -0.067
GaP Gallium monophosphide rPGa 2.110 2.176 0.066
GaP Gallium monophosphide rPGa 2.110 2.176 0.066
GaP Gallium monophosphide rPGa 2.110 2.176 0.066
GaP Gallium monophosphide rPGa 2.110 2.176 0.066
GaP Gallium monophosphide rPGa 2.240 2.176 -0.064
GaP Gallium monophosphide rPGa 2.240 2.176 -0.064
GaP Gallium monophosphide rPGa 2.240 2.176 -0.064
GaP Gallium monophosphide rPGa 2.240 2.176 -0.064
CH3CHNOH Acetaldoxime rCC 1.550 1.487 -0.063
CH3CHNOH Acetaldoxime rCC 1.550 1.489 -0.061
C3H5 Allyl radical rCC 1.428 1.370 -0.058
C3H5 Allyl radical rCC 1.428 1.370 -0.058
CH3SeH Methane selenol rCSe 1.959 1.904 -0.055
ClNO2 Nitryl chloride rNCl 1.840 1.895 0.055
CBrCl3 Methane, bromotrichloro- rCBr 1.944 1.891 -0.053
C4H6 Methylenecyclopropane rCH 1.088 1.035 -0.053
CH3Br methyl bromide rCBr 1.934 1.882 -0.052
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.880 -0.050
143 molecules.