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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 B1B95/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.330 -107.170
Na2 Sodium diatomic rNaNa 3.079 2.309 -0.770
CH3CH2SH ethanethiol rCH 1.095 1.832 0.737
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
C3H6O 2-Propen-1-ol rOH 0.960 1.498 0.538
Mg2 Magnesium diatomic rMgMg 3.891 3.375 -0.515
Mg2 Magnesium diatomic rMgMg 3.891 3.375 -0.515
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.541 0.450
Be2 Beryllium diatomic rBeBe 2.460 2.014 -0.446
Be2 Beryllium diatomic rBeBe 2.460 2.014 -0.446
CH3CH2SH ethanethiol rCH 1.089 1.534 0.445
CH3CH2SH ethanethiol rCH 1.092 1.534 0.442
CH3CH2SH ethanethiol rCH 1.089 1.530 0.441
CH3CH2SH ethanethiol rCH 1.092 1.530 0.438
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.523 0.431
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.092 -0.430
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.536 0.423
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.531 0.418
C4H6O2 2,3-Butanedione rCH 1.114 1.530 0.416
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.092 -0.404
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.500 0.389
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.017 -0.377
NH3NH3 Ammonia Dimer rCC 1.394 1.019 -0.375
NH3NH3 Ammonia Dimer rCC 1.394 1.019 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
GaP Gallium monophosphide rPGa 2.450 2.079 -0.371
GaP Gallium monophosphide rPGa 2.450 2.079 -0.371
GaP Gallium monophosphide rPGa 2.450 2.079 -0.371
GaP Gallium monophosphide rPGa 2.450 2.079 -0.371
NH3NH3 Ammonia Dimer rCC 1.389 1.021 -0.368
NH3NH3 Ammonia Dimer rCC 1.389 1.023 -0.366
NH3NH3 Ammonia Dimer rCC 1.389 1.023 -0.366
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.443 0.356
C4H8O2 1,3-Dioxane rCH 1.095 1.434 0.339
C3H3NO Oxazole rCH 1.075 1.412 0.337
AlP Aluminum monophosphide rAlP 2.400 2.067 -0.333
AlP Aluminum monophosphide rAlP 2.400 2.067 -0.333
AlP Aluminum monophosphide rAlP 2.400 2.067 -0.333
Al2 Aluminum diatomic rAlAl 2.701 3.017 0.316
CH3CH2SH ethanethiol rCC 1.528 1.832 0.304
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.528 0.303
C4H8O2 Ethyl acetate rCO 1.203 1.503 0.300
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
ONNO NO dimer rNN 2.236 1.941 -0.295
CH3CH2SH ethanethiol rCS 1.820 1.530 -0.290
CH3CH2SH ethanethiol rCS 1.820 1.534 -0.286
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.524 -0.272
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.524 -0.272
Ar2 Argon dimer rArAr 3.758 4.017 0.259
Al2 Aluminum diatomic rAlAl 2.701 2.459 -0.242
Al2 Aluminum diatomic rAlAl 2.701 2.459 -0.242
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.260 0.220
Ne2 Neon dimer rNeNe 3.100 3.316 0.216
Si2 Silicon diatomic rSiSi 2.246 2.038 -0.208
GaP Gallium monophosphide rPGa 2.450 2.244 -0.206
GaP Gallium monophosphide rPGa 2.450 2.244 -0.206
GaP Gallium monophosphide rPGa 2.450 2.244 -0.206
GaP Gallium monophosphide rPGa 2.450 2.244 -0.206
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
Be2 Beryllium diatomic rBeBe 2.460 2.654 0.194
AlP Aluminum monophosphide rAlP 2.260 2.067 -0.193
AlP Aluminum monophosphide rAlP 2.260 2.067 -0.193
AlP Aluminum monophosphide rAlP 2.260 2.067 -0.193
CaCl calcium monochloride rClCa 2.437 2.613 0.176
GaP Gallium monophosphide rPGa 2.250 2.079 -0.171
GaP Gallium monophosphide rPGa 2.250 2.079 -0.171
GaP Gallium monophosphide rPGa 2.250 2.079 -0.171
GaP Gallium monophosphide rPGa 2.250 2.079 -0.171
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.074 -0.166
CaH Calcium monohydride rHCa 2.003 2.169 0.166
CaH Calcium monohydride rHCa 2.003 2.167 0.165
GaP Gallium monophosphide rPGa 2.240 2.079 -0.161
GaP Gallium monophosphide rPGa 2.240 2.079 -0.161
GaP Gallium monophosphide rPGa 2.240 2.079 -0.161
GaP Gallium monophosphide rPGa 2.240 2.079 -0.161
He2+ helium dimer cation rHeHe 1.081 1.234 0.153
AlP Aluminum monophosphide rAlP 2.220 2.067 -0.153
AlP Aluminum monophosphide rAlP 2.220 2.067 -0.153
AlP Aluminum monophosphide rAlP 2.220 2.067 -0.153
CuCl Copper monochloride rCuCl 2.051 1.899 -0.152
ClF3 Chlorine trifluoride rFCl 1.597 1.748 0.151
ClF3 Chlorine trifluoride rFCl 1.597 1.748 0.151
CuF Copper monofluoride rCuF 1.745 1.595 -0.150
GaP Gallium monophosphide rPGa 2.110 2.244 0.134
GaP Gallium monophosphide rPGa 2.110 2.244 0.134
GaP Gallium monophosphide rPGa 2.110 2.244 0.134
GaP Gallium monophosphide rPGa 2.110 2.244 0.134
ZnS Zinc sulfide rSZn 2.046 1.917 -0.129
FO2 Dioxygen monofluoride rOO 1.200 1.329 0.129
C5H8O Cyclopentanone rCH 1.095 1.223 0.128
LiK Lithium Potassium rLiK 3.270 3.385 0.115
FO2 Dioxygen monofluoride rFO 1.649 1.535 -0.114
SiP Silicon monophosphide rSiP 2.078 1.966 -0.111
CO Carbon monoxide rCO 1.128 1.237 0.108
CuO Copper Monoxide rCuO 1.724 1.616 -0.108
NaF sodium fluoride rNaF 1.926 1.827 -0.098
NaF sodium fluoride rNaF 1.926 1.827 -0.098
AlN Aluminum nitride rNAl 1.786 1.688 -0.098
CH3CH2O Ethoxy radical rCC 1.521 1.423 -0.098
C12H8 biphenylene rCC 1.524 1.427 -0.097
C12H8 biphenylene rCC 1.524 1.427 -0.097
CuH Copper monohydride rHCu 1.463 1.366 -0.097
CuH Copper monohydride rHCu 1.463 1.366 -0.097
NaOH sodium hydroxide rNaO 1.950 1.856 -0.094
C3H3NO Oxazole rCN 1.395 1.302 -0.093
C12H8 biphenylene rCC 1.432 1.521 0.089
C12H8 biphenylene rCC 1.432 1.521 0.089
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.502 0.088
OH- hydroxide anion rOH 0.964 1.051 0.087
CHCCH2CH3 1-Butyne rCC 1.457 1.543 0.086
O2 Oxygen diatomic rOO 1.208 1.293 0.085
O2 Oxygen diatomic rOO 1.208 1.292 0.085
O2 Oxygen diatomic rOO 1.208 1.292 0.085
NCl nitrogen monochloride rNCl 1.611 1.695 0.084
HO2 Hydroperoxy radical rOO 1.331 1.412 0.082
K2 Potassium dimer rKK 3.905 3.986 0.081
SiC silicon monocarbide rCSi 1.722 1.641 -0.081
FNO3 Fluorine nitrate rNO 1.507 1.587 0.080
NO- nitric oxide anion rNO 1.258 1.338 0.080
NF3 Nitrogen trifluoride rNF 1.365 1.444 0.079
SiC silicon monocarbide rCSi 1.722 1.643 -0.079
SiC silicon monocarbide rCSi 1.722 1.643 -0.079
NO- nitric oxide anion rNO 1.258 1.337 0.079
CH3OCl methyl hypochlorite rCO 1.389 1.468 0.079
C2 Carbon diatomic rCC 1.243 1.321 0.079
C2 Carbon diatomic rCC 1.243 1.321 0.079
O3 Ozone rOO 1.278 1.356 0.078
CH3NO3 Methyl nitrate rNO 1.402 1.478 0.076
CH3ONO Methyl nitrite rNO 1.398 1.471 0.073
NF nitrogen fluoride rNF 1.317 1.390 0.073
NF nitrogen fluoride rNF 1.317 1.390 0.073
C3H3NO Isoxazole rNO 1.399 1.470 0.071
O2+ diatomic oxygen cation rOO 1.116 1.187 0.071
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.473 0.070
CH3OCl methyl hypochlorite rOCl 1.674 1.743 0.069
NaBr Sodium Bromide rNaBr 2.502 2.433 -0.069
C4H5NO 3-Methylisoxazole rNO 1.403 1.472 0.069
O2- oxygen diatomic anion rOO 1.350 1.418 0.068
F2+ flourine diatomic cation rFF 1.322 1.390 0.068
N2F2 (Z)-Difluorodiazene rNF 1.384 1.451 0.067
FO Oxygen monofluoride rFO 1.354 1.421 0.067
FO Oxygen monofluoride rFO 1.354 1.421 0.067
HNO3 Nitric acid rNO 1.406 1.473 0.067
B2 Boron diatomic rBB 1.590 1.656 0.066
Li2 Lithium diatomic rLiLi 2.673 2.739 0.066
B2 Boron diatomic rBB 1.590 1.656 0.066
Li2 Lithium diatomic rLiLi 2.673 2.739 0.066
HO2 Hydroperoxy radical rOO 1.331 1.396 0.066
CH3CHNOH Acetaldoxime rNO 1.408 1.473 0.065
O2- oxygen diatomic anion rOO 1.350 1.415 0.065
CH2O2 Dioxirane rCO 1.388 1.453 0.065
NaLi lithium sodium rLiNa 2.889 2.954 0.065
BrNO Nitrosyl bromide rNBr 2.140 2.076 -0.064
C2H4O Ethylene oxide rCO 1.425 1.489 0.064
CH3CHNOH Acetaldoxime rNO 1.408 1.470 0.062
CaF Calcium monofluoride rFCa 1.967 2.029 0.062
H2O3 Hydrogen trioxide rOO 1.428 1.490 0.062
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.468 0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
MgF2 Magnesium fluoride rFMg 1.770 1.709 -0.061
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
F2O Difluorine monoxide rFO 1.405 1.465 0.060
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.870 -0.060
HNO2 Nitrous acid rNO 1.442 1.501 0.059
CCl2 dichloromethylene rCCl 1.711 1.770 0.059
C6H5NH2 aniline rCN 1.431 1.372 -0.059
ClO Monochlorine monoxide rClO 1.596 1.655 0.059
ClO Monochlorine monoxide rClO 1.596 1.655 0.059
BC boron monocarbide rBC 1.491 1.432 -0.059
BrO Bromine monoxide rOBr 1.718 1.776 0.059
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.522 -0.058
GaCl3 Gallium trichloride rClGa 2.180 2.122 -0.058
NF nitrogen fluoride rNF 1.317 1.375 0.058
HN3 hydrogen azide rNH 0.975 1.033 0.058
Na2Cl2 Disodium dichloride rNaCl 2.584 2.526 -0.058
Cl2O Dichlorine monoxide rClO 1.696 1.753 0.057
C3H8O2 1,3-Propanediol rCO 1.410 1.467 0.057
CCl carbon monochloride rCCl 1.649 1.706 0.057
CCl carbon monochloride rCCl 1.649 1.706 0.057
OClO Chlorine dioxide rClO 1.470 1.527 0.057
OClO Chlorine dioxide rClO 1.470 1.527 0.057
ClNO2 Nitryl chloride rNCl 1.840 1.897 0.057
C4F6 perfluorobutadiene rCC 1.488 1.431 -0.057
C3H6O Propylene oxide rCO 1.436 1.492 0.056
CH2NOH formaldoxime rN-O 1.408 1.464 0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.344 -0.056
ClF3 Chlorine trifluoride rFCl 1.597 1.653 0.056
ClF3 Chlorine trifluoride rFCl 1.597 1.653 0.056
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.279 0.056
BHCl2 Borane, dichloro- rBH 1.130 1.185 0.055
HF+ hydrogen fluoride cation rHF 1.014 1.069 0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.475 0.054
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.475 0.054
HOCl hypochlorous acid rClO 1.691 1.744 0.053
CF2 Difluoromethylene rCF 1.297 1.350 0.053
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.833 0.052
LiCl lithium chloride rLiCl 2.021 2.072 0.052
C6H5NO2 Nitrobenzene rNO 1.223 1.275 0.052
OH+ hydoxyl cation rHO 1.029 1.080 0.051
C4F6 perfluorobutadiene rCC 1.488 1.437 -0.051
ClF3 Chlorine trifluoride rFCl 1.697 1.748 0.051
ClF3 Chlorine trifluoride rFCl 1.697 1.748 0.051
NF2 Difluoroamino radical rNF 1.370 1.421 0.051
NF2 Difluoroamino radical rNF 1.370 1.421 0.051
OH+ hydoxyl cation rHO 1.029 1.080 0.051
F3NO Nitrogen trifluoride oxide rNF 1.431 1.482 0.051
LiS Lithium monosulfide rLiS 2.150 2.200 0.050
NH2OH hydroxylamine rNO 1.453 1.503 0.050
C4H6 1-Methylcyclopropene rCC 1.476 1.526 0.050
BeCl2 Beryllium chloride rBeCl 1.750 1.800 0.050
219 molecules.