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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 PM3

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6S Thiophene, 2,5-dihydro- rCH 1.085 3.152 2.067
N2O3 Dinitrogen trioxide rNO 1.142 3.091 1.949
Mg2 Magnesium diatomic rMgMg 3.891 2.342 -1.548
Mg2 Magnesium diatomic rMgMg 3.891 2.342 -1.548
C5H10S 2H-Thiopyran, tetrahydro- rCC 1.528 2.810 1.282
N2O3 Dinitrogen trioxide rNO 1.202 2.439 1.237
H2ONH3 Water Ammonia Dimer rNH 2.983 1.825 -1.158
C4H6S Thiophene, 2,5-dihydro- rCC 1.518 2.666 1.148
LiCl lithium chloride rLiCl 2.021 1.006 -1.015
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 2.799 0.988
C4H6S Thiophene, 2,5-dihydro- rCC 1.340 2.150 0.810
ONNO NO dimer rNN 2.236 1.431 -0.805
GaAs Gallium arsenide rGaAs 2.530 1.750 -0.780
K2 Potassium dimer rKK 3.905 3.149 -0.756
Be2 Beryllium diatomic rBeBe 2.460 1.714 -0.746
C4H6S Thiophene, 2,5-dihydro- rCH 1.095 1.831 0.736
CH3CH2SH ethanethiol rCH 1.095 1.826 0.731
CH3CH2SH ethanethiol rCH 1.095 1.819 0.724
N2O3 Dinitrogen trioxide rNN 1.864 1.153 -0.711
Be2 Beryllium diatomic rBeBe 2.460 1.760 -0.700
Si2 Silicon diatomic rSiSi 2.246 1.607 -0.639
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 2.449 0.633
NaF sodium fluoride rNaF 1.926 1.325 -0.601
C3H6O 2-Propen-1-ol rOH 0.960 1.495 0.535
SiP Silicon monophosphide rSiP 2.078 1.585 -0.492
SiP Silicon monophosphide rSiP 2.078 1.585 -0.492
N2O3 Dinitrogen trioxide rNO 1.217 1.675 0.458
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.093 -0.447
NaH sodium hydride rNaH 1.887 1.451 -0.436
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.523 0.432
C4H6O2 2,3-Butanedione rCH 1.114 1.540 0.426
C4H6O2 2,3-Butanedione rCH 1.114 1.540 0.426
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.098 -0.424
CH3CH2SH ethanethiol rCH 1.089 1.508 0.419
CH3CH2SH ethanethiol rCH 1.089 1.507 0.418
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.509 0.417
CH3CH2SH ethanethiol rCH 1.092 1.508 0.416
CH3CH2SH ethanethiol rCH 1.092 1.507 0.415
C4H6O2 2,3-Butanedione rCH 1.114 1.528 0.414
NH3NH3 Ammonia Dimer rCC 1.394 0.989 -0.405
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.512 0.399
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.512 0.399
NH3NH3 Ammonia Dimer rCC 1.389 0.993 -0.396
NH3NH3 Ammonia Dimer rCC 1.394 0.999 -0.395
NH3NH3 Ammonia Dimer rCC 1.394 0.999 -0.395
NH3NH3 Ammonia Dimer rCC 1.394 0.999 -0.395
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.105 -0.391
NH3NH3 Ammonia Dimer rCC 1.389 1.001 -0.388
NH3NH3 Ammonia Dimer rCC 1.389 1.004 -0.385
NH3NH3 Ammonia Dimer rCC 1.389 1.004 -0.385
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.479 0.368
LiBr Lithium Bromide rLiBr 2.170 1.804 -0.366
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.401 0.361
C3H3NO Oxazole rCH 1.075 1.430 0.355
MgCl magnesium monochloride rMgCl 2.199 1.874 -0.325
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.402 0.315
CH3CH2SH ethanethiol rCS 1.820 1.507 -0.313
CH3CH2SH ethanethiol rCS 1.820 1.508 -0.312
C4H8O2 1,3-Dioxane rCH 1.095 1.407 0.312
MgS magnesium sulfide rMgS 2.143 1.837 -0.305
LiOH lithium hydroxide rLiO 1.582 1.884 0.303
C4H8O2 Ethyl acetate rCO 1.203 1.502 0.299
CH3CH2SH ethanethiol rCC 1.528 1.826 0.298
MgCl2 Magnesium dichloride rMgCl 2.180 1.887 -0.293
CH3CH2SH ethanethiol rCC 1.528 1.819 0.291
NaS Sodium sulfide rNaS 2.489 2.777 0.288
LiCl- lithium chloride anion rLiCl 2.180 1.894 -0.286
GaCl3 Gallium trichloride rClGa 2.180 1.894 -0.286
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.511 -0.285
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.512 -0.284
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.508 0.283
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 1.960 -0.280
Al2 Aluminum diatomic rAlAl 2.701 2.446 -0.256
Al2 Aluminum diatomic rAlAl 2.701 2.446 -0.256
Be2 Beryllium diatomic rBeBe 2.460 2.205 -0.255
LiF lithium fluoride rLiF 1.564 1.814 0.250
LiF lithium fluoride rLiF 1.564 1.814 0.250
AlS Aluminum sulfide rAlS 2.029 1.789 -0.240
AlS Aluminum sulfide rAlS 2.029 1.789 -0.240
NaCl Sodium Chloride rNaCl 2.361 2.122 -0.239
AlH2 aluminum dihydride rAlH 1.590 1.804 0.214
AlH2 aluminum dihydride rAlH 1.590 1.804 0.214
AlCl Aluminum monochloride rAlCl 2.130 2.341 0.211
ClNO Nitrosyl chloride rNCl 1.975 1.764 -0.211
S2 Sulfur diatomic rSS 1.889 1.682 -0.207
S2 Sulfur diatomic rSS 1.889 1.682 -0.207
AlH+ aluminum monohydride cation rHAl 1.602 1.804 0.202
PS phosphorus sulfide rPS 1.900 1.700 -0.200
PS phosphorus sulfide rPS 1.900 1.700 -0.200
LiO lithium oxide rLiO 1.688 1.885 0.196
LiO lithium oxide rLiO 1.688 1.885 0.196
Li2 Lithium diatomic rLiLi 2.673 2.482 -0.191
BeH beryllium monohydride rBeH 1.343 1.159 -0.184
P2 Phosphorus diatomic rPP 1.893 1.715 -0.179
P2 Phosphorus diatomic rPP 1.893 1.715 -0.179
PH+ phosphorus monohydride cation rHP 1.435 1.259 -0.177
AlN Aluminum nitride rNAl 1.786 1.612 -0.175
Br2 Bromine diatomic rBrBr 2.281 2.443 0.162
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.190 0.159
B2 Boron diatomic rBB 1.590 1.749 0.159
CP Carbon monophosphide rCP 1.562 1.404 -0.159
B2 Boron diatomic rBB 1.590 1.742 0.152
CSe2 Carbon diselenide rCSe 1.692 1.541 -0.151
FNO Nitrosyl fluoride rNF 1.512 1.367 -0.145
FO2 Dioxygen monofluoride rFO 1.649 1.507 -0.142
SiS silicon monosulfide rSiS 1.929 1.791 -0.138
B2 Boron diatomic rBB 1.590 1.454 -0.136
CCl carbon monochloride rCCl 1.649 1.514 -0.135
CCl carbon monochloride rCCl 1.649 1.514 -0.135
HCP HCP rCP 1.542 1.409 -0.133
P2H4 H2PPH2 rPP 2.219 2.088 -0.131
Al2 Aluminum diatomic rAlAl 2.701 2.571 -0.130
BN boron nitride rBN 1.325 1.196 -0.129
CH3NO3 Methyl nitrate rNO 1.402 1.523 0.121
CCl2 dichloromethylene rCCl 1.711 1.591 -0.121
FNO3 Fluorine nitrate rNO 1.507 1.625 0.118
C5H8O Cyclopentanone rCH 1.095 1.213 0.118
SiCl Clorosilylidyne rSiCl 2.061 1.946 -0.116
C2H6N2O2 Dimethylnitroamine rNN 1.382 1.496 0.114
C4 Carbon tetramer rCC 1.304 1.190 -0.114
C4 Carbon tetramer rCC 1.304 1.190 -0.114
HCS+ Thioformyl cation rCS 1.478 1.370 -0.108
NH+ imidogen cation rHN 1.070 0.964 -0.106
HBr+ hydrogen bromide cation rHBr 1.448 1.553 0.105
GaCl Gallium monochloride rClGa 2.202 2.306 0.105
BN boron nitride rBN 1.325 1.220 -0.105
NO3 Nitrogen trioxide rNO 1.238 1.341 0.104
SiN Silicon nitride rSiN 1.575 1.472 -0.103
CH2PH H2CPH rCP 1.673 1.570 -0.103
CH2PH H2CPH rCP 1.673 1.570 -0.103
Cl2+ chlorine diatomic cation rClCl 1.892 1.994 0.102
NCl nitrogen monochloride rNCl 1.611 1.510 -0.101
CH2O2 Dioxirane rOO 1.516 1.613 0.098
PH3 Phosphine rPH 1.421 1.324 -0.097
PH3 Phosphine rPH 1.421 1.324 -0.097
BBr3 Boron tribromide rBBr 1.893 1.797 -0.097
PH2 Phosphino radical rPH 1.428 1.333 -0.095
H2SO4 Sulfuric acid rSO 1.574 1.668 0.094
AlCl3 Aluminum trichloride rAlCl 2.060 1.966 -0.094
AlF Aluminum monofluoride rAlF 1.654 1.748 0.094
CaH Calcium monohydride rHCa 2.003 2.096 0.093
HNO Nitrosyl hydride rNH 1.090 0.997 -0.093
B2Cl4 Diboron tetrachloride rBB 1.702 1.609 -0.093
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.307 -0.093
BrF5 bromine pentafluoride rFBr 1.689 1.781 0.092
ClFO3 Perchloryl fluoride rFCl 1.598 1.690 0.092
BeS beryllium sulfide rBeS 1.742 1.652 -0.089
CS carbon monosulfide rCS 1.535 1.447 -0.088
P2+ phosphorus dimer cation rPP 1.986 1.898 -0.088
SH+ sulfur monohydride cation rHS 1.374 1.287 -0.087
P2H4 H2PPH2 rPH 1.417 1.330 -0.087
S8 Octasulfur rSS 2.059 1.973 -0.086
CH3PH2 Methyl phosphine rPH 1.423 1.337 -0.086
NS+ nitrogen sulfide cation rNS 1.440 1.354 -0.086
CSe Carbon monoselenide rCSe 1.676 1.591 -0.085
PH phosphorus monohydride rPH 1.422 1.338 -0.084
PF phosphorus monofluoride rFP 1.593 1.509 -0.084
AlN Aluminum nitride rNAl 1.786 1.702 -0.084
P2H4 H2PPH2 rPH 1.414 1.330 -0.084
PH phosphorus monohydride rPH 1.422 1.339 -0.084
PH phosphorus monohydride rHP 1.420 1.338 -0.082
B2Cl4 Diboron tetrachloride rBCl 1.750 1.668 -0.082
PH phosphorus monohydride rHP 1.420 1.339 -0.081
CH3O Methoxy radical rCO 1.405 1.324 -0.081
PH phosphorus monohydride rHP 1.418 1.338 -0.080
PH phosphorus monohydride rHP 1.418 1.339 -0.079
PF phosphorus monofluoride rFP 1.593 1.515 -0.078
PN Phosphorus mononitride rPN 1.491 1.414 -0.077
SiCl2 Dichlorosilylene rSiCl 2.076 2.000 -0.076
Si2H6 disilane rSiSi 2.320 2.396 0.076
CN Cyano radical rCN 1.172 1.247 0.075
CN Cyano radical rCN 1.172 1.247 0.075
ClF3 Chlorine trifluoride rFCl 1.597 1.672 0.075
ClF3 Chlorine trifluoride rFCl 1.597 1.672 0.075
ClF3 Chlorine trifluoride rFCl 1.597 1.672 0.075
ClF3 Chlorine trifluoride rFCl 1.597 1.672 0.075
BeCl beryllium chloride rBeCl 1.797 1.722 -0.075
BeCl beryllium chloride rBeCl 1.797 1.722 -0.075
CHF2Cl difluorochloromethane rCCl 1.747 1.822 0.075
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.506 -0.074
C2H Ethynyl radical rCC 1.217 1.290 0.073
C2H Ethynyl radical rCC 1.217 1.290 0.073
HOCO+ Hydrocarboxyl cation rCO 1.209 1.281 0.073
SF Monosulfur monofluoride rSF 1.599 1.527 -0.073
SF Monosulfur monofluoride rSF 1.599 1.527 -0.073
CS2 Carbon disulfide rCS 1.554 1.481 -0.073
OH+ hydoxyl cation rHO 1.029 0.956 -0.073
H2CS Thioformaldehyde rCS 1.611 1.539 -0.072
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.557 0.072
OH+ hydoxyl cation rHO 1.029 0.957 -0.072
C12H8 biphenylene rCC 1.524 1.452 -0.072
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.824 0.072
PBr3 Phosphorus tribromide rPBr 2.220 2.150 -0.070
HPO HPO rPH 1.433 1.364 -0.069
CH Methylidyne rCH 1.120 1.052 -0.068
CH2PH H2CPH rPH 1.420 1.353 -0.067
CH2PH H2CPH rPH 1.420 1.353 -0.067
NF nitrogen fluoride rNF 1.317 1.250 -0.067
HCCCl Chloroacetylene rCCl 1.637 1.571 -0.065
SO+ sulfur monoxide cation rOS 1.424 1.359 -0.065
HO2 Hydroperoxy radical rOO 1.331 1.266 -0.065
HO2 Hydroperoxy radical rOO 1.331 1.266 -0.065
CH3CHNOH Acetaldoxime rCC 1.550 1.486 -0.064
C5H10 2-Pentene, (E)- rCC 1.576 1.512 -0.064
OCSe Carbonyl selenide rCSe 1.709 1.645 -0.064
CF2Cl2 difluorodichloromethane rCCl 1.744 1.808 0.064
NCl nitrogen monochloride rNCl 1.611 1.547 -0.063
CHONH2 formamide rCN 1.350 1.413 0.063
CHONH2 formamide rCN 1.350 1.413 0.063
NH Imidogen rNH 1.036 0.974 -0.062
NH Imidogen rNH 1.036 0.974 -0.062
NH Imidogen rNH 1.036 0.974 -0.062
C2- carbon diatomic anion rCC 1.268 1.206 -0.062
F2 Fluorine diatomic rFF 1.412 1.351 -0.061
F2 Fluorine diatomic rFF 1.412 1.351 -0.061
HNO2 Nitrous acid rNO 1.442 1.382 -0.060
NH Imidogen rHN 1.034 0.974 -0.060
NH Imidogen rHN 1.034 0.974 -0.060
NH Imidogen rHN 1.034 0.974 -0.060
NO- nitric oxide anion rNO 1.258 1.198 -0.060
C3H3NO Oxazole rCN 1.395 1.336 -0.059
HCl+ hydrogen chloride cation rHCl 1.315 1.256 -0.059
CHCCH2CH3 1-Butyne rCC 1.457 1.515 0.058
GeH germylidene rHGe 1.588 1.530 -0.058
NO- nitric oxide anion rNO 1.258 1.200 -0.058
C12H8 biphenylene rCC 1.432 1.490 0.058
MgO magnesium oxide rMgO 1.749 1.692 -0.057
BrO Bromine monoxide rOBr 1.718 1.775 0.057
OCS Carbonyl sulfide rCS 1.560 1.504 -0.056
NF2 Difluoroamino radical rNF 1.370 1.314 -0.056
NF2 Difluoroamino radical rNF 1.370 1.314 -0.056
LiH Lithium Hydride rLiH 1.595 1.540 -0.055
LiH Lithium Hydride rLiH 1.595 1.540 -0.055
C5H6S Thiophene, 3-methyl- rCC 1.530 1.475 -0.055
O3 Ozone rOO 1.278 1.223 -0.055
NF nitrogen fluoride rNF 1.317 1.262 -0.055
NF nitrogen fluoride rNF 1.317 1.262 -0.055
F2SO Thionyl Fluoride rOS 1.413 1.468 0.055
C3F8 perfluoropropane rCC 1.546 1.601 0.055
LiS Lithium monosulfide rLiS 2.150 2.204 0.054
C2 Carbon diatomic rCC 1.243 1.189 -0.054
C2 Carbon diatomic rCC 1.243 1.189 -0.054
F3NO Nitrogen trifluoride oxide rNO 1.158 1.211 0.053
CH3CH2NH2 Ethylamine rNH 1.052 0.999 -0.053
ClFO3 Perchloryl fluoride rClO 1.400 1.453 0.053
NH2CONH2 Urea rCN 1.378 1.430 0.052
CH3CHS Thioacetaldehyde rCS 1.610 1.558 -0.052
SF4 Sulfur tetrafluoride rSF 1.545 1.596 0.051
BH Boron monohydride rBH 1.232 1.182 -0.051
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.509 -0.051
C3H8O2 Propylene glycol rOH 1.000 0.949 -0.051
251 molecules.