return to home page

IV.D.7. (XVIII.A.2.)

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
C12H10 biphenyl rCC 1.489 7.049 5.560
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
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
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 2.799 0.988
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.351 0.921
C4H6S Thiophene, 2,5-dihydro- rCC 1.340 2.150 0.810
ONNO NO dimer rNN 2.236 1.431 -0.805
C4H6S Thiophene, 2,5-dihydro- rCH 1.095 1.831 0.736
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
N2O3 Dinitrogen trioxide rNO 1.217 1.675 0.458
C4H6O2 2,3-Butanedione rCH 1.114 1.540 0.426
C4H6O2 2,3-Butanedione rCH 1.114 1.540 0.426
C4H6O2 2,3-Butanedione rCH 1.114 1.528 0.414
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.512 0.399
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.512 0.399
LiBr Lithium Bromide rLiBr 2.170 1.804 -0.366
MgCl magnesium monochloride rMgCl 2.199 1.874 -0.325
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
MgCl2 Magnesium dichloride rMgCl 2.180 1.887 -0.293
LiCl- lithium chloride anion rLiCl 2.180 1.894 -0.286
Al2 Aluminum diatomic rAlAl 2.701 2.446 -0.256
LiF lithium fluoride rLiF 1.564 1.814 0.250
AlS Aluminum sulfide rAlS 2.029 1.789 -0.240
AlH2 aluminum dihydride rAlH 1.590 1.804 0.214
ClNO Nitrosyl chloride rNCl 1.975 1.764 -0.211
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
LiO lithium oxide rLiO 1.688 1.885 0.196
Li2 Lithium diatomic rLiLi 2.673 2.482 -0.191
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
CP Carbon monophosphide rCP 1.562 1.404 -0.159
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
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
CH3NO3 Methyl nitrate rNO 1.402 1.523 0.121
PCl5 Phosphorus pentachloride rPCl 2.214 2.093 -0.121
CCl2 dichloromethylene rCCl 1.711 1.591 -0.121
FNO3 Fluorine nitrate rNO 1.507 1.625 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
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
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
Cl2+ chlorine diatomic cation rClCl 1.892 1.994 0.102
NCl nitrogen monochloride rNCl 1.611 1.510 -0.101
SiO+ silicon monoxide cation rOSi 1.519 1.419 -0.100
CH2O2 Dioxirane rOO 1.516 1.613 0.098
PH3 Phosphine rPH 1.421 1.324 -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
HNO Nitrosyl hydride rNH 1.090 0.997 -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 rPF 1.593 1.509 -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
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 rPF 1.593 1.515 -0.078
ClF+ clorine monofluoride cation rFCl 1.448 1.526 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
ClF3 Chlorine trifluoride rFCl 1.597 1.671 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
HOCO+ Hydrocarboxyl cation rCO 1.209 1.281 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
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.824 0.072
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.478 0.071
CO Carbon monoxide rCO 1.206 1.135 -0.071
CO Carbon monoxide rCO 1.206 1.135 -0.071
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
NF nitrogen fluoride rNF 1.317 1.250 -0.067
SO+ sulfur monoxide cation rOS 1.424 1.359 -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
NH Imidogen rNH 1.036 0.974 -0.062
NH Imidogen rNH 1.036 0.974 -0.062
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
NO- nitric oxide anion rNO 1.258 1.198 -0.060
HCl+ hydrogen chloride cation rHCl 1.315 1.256 -0.059
NO- nitric oxide anion rNO 1.258 1.200 -0.058
MgO magnesium oxide rMgO 1.749 1.692 -0.057
OCS Carbonyl sulfide rCS 1.560 1.504 -0.056
NF2 Difluoroamino radical rNF 1.370 1.314 -0.056
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
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
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
155 molecules.