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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 B1B95/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.308 -107.192
H2ONH3 Water Ammonia Dimer rNH 2.983 1.957 -1.026
CH3CH2SH ethanethiol rCH 1.095 1.822 0.727
CH3CH2SH ethanethiol rCH 1.095 1.816 0.721
C3H6O 2-Propen-1-ol rOH 0.960 1.491 0.531
Ne2 Neon dimer rNeNe 3.100 2.584 -0.516
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
Be2 Beryllium diatomic rBeBe 2.460 2.010 -0.450
Be2 Beryllium diatomic rBeBe 2.460 2.010 -0.450
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.530 0.439
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
CH3CH2SH ethanethiol rCH 1.089 1.518 0.429
CH3CH2SH ethanethiol rCH 1.089 1.516 0.427
CH3CH2SH ethanethiol rCH 1.092 1.518 0.426
C4H6O2 2,3-Butanedione rCH 1.114 1.540 0.426
CH3CH2SH ethanethiol rCH 1.092 1.516 0.424
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.513 0.421
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.523 0.410
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.520 0.407
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.000 -0.394
GaP Gallium monophosphide rPGa 2.450 2.068 -0.382
GaP Gallium monophosphide rPGa 2.450 2.068 -0.382
GaP Gallium monophosphide rPGa 2.450 2.068 -0.382
GaP Gallium monophosphide rPGa 2.450 2.068 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.007 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.490 0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
AlP Aluminum monophosphide rAlP 2.400 2.072 -0.328
AlP Aluminum monophosphide rAlP 2.400 2.072 -0.328
AlP Aluminum monophosphide rAlP 2.400 2.072 -0.328
Al2 Aluminum diatomic rAlAl 2.701 3.019 0.317
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.395 0.308
C3H3NO Oxazole rCH 1.075 1.381 0.306
CH3CH2SH ethanethiol rCS 1.820 1.516 -0.304
CH3CH2SH ethanethiol rCS 1.820 1.518 -0.302
C4H8O2 Ethyl acetate rCO 1.203 1.501 0.298
C4H8O2 1,3-Dioxane rCH 1.095 1.392 0.297
CH3CH2SH ethanethiol rCC 1.528 1.822 0.294
CH3CH2SH ethanethiol rCC 1.528 1.816 0.288
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.511 0.286
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.513 -0.283
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.514 -0.282
Ar2 Argon dimer rArAr 3.758 4.029 0.271
Mg2 Magnesium diatomic rMgMg 3.891 3.642 -0.248
Mg2 Magnesium diatomic rMgMg 3.891 3.642 -0.248
GaP Gallium monophosphide rPGa 2.450 2.212 -0.238
GaP Gallium monophosphide rPGa 2.450 2.212 -0.238
GaP Gallium monophosphide rPGa 2.450 2.212 -0.238
GaP Gallium monophosphide rPGa 2.450 2.212 -0.238
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.266 0.226
Al2 Aluminum diatomic rAlAl 2.701 2.479 -0.222
Al2 Aluminum diatomic rAlAl 2.701 2.479 -0.222
Si2 Silicon diatomic rSiSi 2.246 2.051 -0.195
AlP Aluminum monophosphide rAlP 2.400 2.207 -0.193
AlP Aluminum monophosphide rAlP 2.400 2.207 -0.193
AlP Aluminum monophosphide rAlP 2.400 2.207 -0.193
AlP Aluminum monophosphide rAlP 2.260 2.072 -0.188
AlP Aluminum monophosphide rAlP 2.260 2.072 -0.188
AlP Aluminum monophosphide rAlP 2.260 2.072 -0.188
GaP Gallium monophosphide rPGa 2.250 2.068 -0.182
GaP Gallium monophosphide rPGa 2.250 2.068 -0.182
GaP Gallium monophosphide rPGa 2.250 2.068 -0.182
GaP Gallium monophosphide rPGa 2.250 2.068 -0.182
GaP Gallium monophosphide rPGa 2.240 2.068 -0.172
GaP Gallium monophosphide rPGa 2.240 2.068 -0.172
GaP Gallium monophosphide rPGa 2.240 2.068 -0.172
GaP Gallium monophosphide rPGa 2.240 2.068 -0.172
CH3CH2O Ethoxy radical rCC 1.521 1.354 -0.167
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.075 -0.165
AlP Aluminum monophosphide rAlP 2.220 2.072 -0.148
AlP Aluminum monophosphide rAlP 2.220 2.072 -0.148
AlP Aluminum monophosphide rAlP 2.220 2.072 -0.148
ClF3 Chlorine trifluoride rFCl 1.597 1.719 0.122
ClF3 Chlorine trifluoride rFCl 1.597 1.719 0.122
AlN Aluminum nitride rNAl 1.786 1.665 -0.121
C3H3NO Oxazole rCN 1.395 1.285 -0.110
C12H8 biphenylene rCC 1.524 1.415 -0.109
C12H8 biphenylene rCC 1.524 1.415 -0.109
FO2 Dioxygen monofluoride rFO 1.649 1.544 -0.105
SiP Silicon monophosphide rSiP 2.078 1.973 -0.105
C5H8O Cyclopentanone rCH 1.095 1.199 0.104
GaP Gallium monophosphide rPGa 2.110 2.212 0.102
GaP Gallium monophosphide rPGa 2.110 2.212 0.102
GaP Gallium monophosphide rPGa 2.110 2.212 0.102
GaP Gallium monophosphide rPGa 2.110 2.212 0.102
Si2 Silicon diatomic rSiSi 2.246 2.148 -0.098
CuO Copper Monoxide rCuO 1.724 1.629 -0.095
CuCl Copper monochloride rCuCl 2.051 1.956 -0.095
LiK Lithium Potassium rLiK 3.270 3.359 0.089
CuF Copper monofluoride rCuF 1.745 1.658 -0.087
SiC silicon monocarbide rCSi 1.722 1.636 -0.086
SiC silicon monocarbide rCSi 1.722 1.638 -0.084
SiC silicon monocarbide rCSi 1.722 1.638 -0.084
CaH Calcium monohydride rHCa 2.003 2.083 0.081
NaK Sodium Potassium rNaK 3.589 3.508 -0.081
CaH Calcium monohydride rHCa 2.003 2.082 0.080
As4 Arsenic tetramer rAsAs 2.435 2.356 -0.079
GaCl3 Gallium trichloride rClGa 2.180 2.104 -0.076
CO Carbon monoxide rCO 1.128 1.202 0.074
GaAs Gallium arsenide rGaAs 2.530 2.457 -0.073
BC boron monocarbide rBC 1.491 1.419 -0.072
CHCCH2CH3 1-Butyne rCC 1.457 1.528 0.071
Be2 Beryllium diatomic rBeBe 2.460 2.531 0.071
B2 Boron diatomic rBB 1.590 1.520 -0.070
B2 Boron diatomic rBB 1.590 1.520 -0.070
CaCl calcium monochloride rClCa 2.437 2.506 0.070
BrNO Nitrosyl bromide rNBr 2.140 2.071 -0.069
GaAs Gallium arsenide rGaAs 2.530 2.462 -0.068
K2 Potassium dimer rKK 3.905 3.972 0.067
Li2 Lithium diatomic rLiLi 2.673 2.740 0.067
C12H8 biphenylene rCC 1.432 1.498 0.066
C12H8 biphenylene rCC 1.432 1.498 0.066
Li2 Lithium diatomic rLiLi 2.673 2.739 0.066
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.514 -0.066
He2+ helium dimer cation rHeHe 1.081 1.146 0.065
C2 Carbon diatomic rCC 1.243 1.307 0.065
C2 Carbon diatomic rCC 1.243 1.307 0.065
CH3CHNOH Acetaldoxime rCC 1.550 1.487 -0.063
CH3CHNOH Acetaldoxime rCC 1.550 1.489 -0.061
BN boron nitride rBN 1.325 1.265 -0.060
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.341 -0.059
BN boron nitride rBN 1.325 1.267 -0.058
C5H10 2-Pentene, (E)- rCC 1.576 1.520 -0.056
FNO Nitrosyl fluoride rNF 1.512 1.457 -0.055
B2 Boron diatomic rBB 1.590 1.644 0.054
BHCl2 Borane, dichloro- rBH 1.130 1.184 0.054
B2 Boron diatomic rBB 1.590 1.643 0.053
Na2Cl2 Disodium dichloride rNaCl 2.584 2.531 -0.053
CH3O Methoxy radical rCO 1.405 1.352 -0.053
AlP Aluminum monophosphide rAlP 2.260 2.207 -0.053
AlP Aluminum monophosphide rAlP 2.260 2.207 -0.053
AlP Aluminum monophosphide rAlP 2.260 2.207 -0.053
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.352 -0.053
ZnS Zinc sulfide rSZn 2.046 1.995 -0.051
C3H5 Allyl radical rCC 1.428 1.377 -0.051
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.509 -0.051
As2 Arsenic diatomic rAsAs 2.103 2.052 -0.050
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.026 -0.050
144 molecules.