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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 PM6

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C6H5CN phenyl cyanide rHC 1.080 6.471 5.391
C6H5CN phenyl cyanide rCC 1.397 5.381 3.984
Ne2+ Neon dimer cation rNeNe 1.765 5.418 3.653
C5H8O Methyl cyclopropyl ketone rCC 1.510 4.338 2.828
HClO4 perchloric acid rHO 0.980 3.324 2.344
C5H8 Ethenylcyclopropane rCC 1.475 3.770 2.295
Mg2 Magnesium diatomic rMgMg 3.891 1.705 -2.186
Mg2 Magnesium diatomic rMgMg 3.891 1.705 -2.185
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.496 1.964
C4H8S Thiophene, tetrahydro- rCC 1.532 3.382 1.850
Na2 Sodium diatomic rNaNa 3.079 4.750 1.672
Be2 Beryllium diatomic rBeBe 2.460 0.824 -1.636
C5H8O Methyl cyclopropyl ketone rCH 1.126 2.635 1.509
C5H8O Cyclopentanone rCO 1.215 2.709 1.494
C6H5CN phenyl cyanide rCC 1.388 2.806 1.418
C3H8O2 Propylene glycol rCO 1.420 2.836 1.416
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.529 1.414
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.421 1.304
NaLi lithium sodium rLiNa 2.889 1.592 -1.297
C3H8O2 Propylene glycol rCC 1.540 2.730 1.190
K2 Potassium dimer rKK 3.905 2.808 -1.097
C6H5CN phenyl cyanide rHC 1.080 2.164 1.084
C6H5CN phenyl cyanide rHC 1.082 2.161 1.079
ONNO NO dimer rNN 2.236 1.230 -1.006
C6H5CN phenyl cyanide rCC 1.451 2.440 0.989
Be2 Beryllium diatomic rBeBe 2.460 1.504 -0.956
C5H8O Cyclopentanone rCC 1.504 2.434 0.930
LiCl- lithium chloride anion rLiCl 2.180 3.110 0.930
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.353 0.923
C5H8O Cyclopentanone rCC 1.557 2.424 0.867
Be2 Beryllium diatomic rBeBe 2.460 1.621 -0.839
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.194 0.748
C4H8S Thiophene, tetrahydro- rCH 1.117 1.827 0.710
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.198 0.706
NaCl Sodium Chloride rNaCl 2.361 1.700 -0.661
NaH sodium hydride rNaH 1.887 1.287 -0.599
NaH sodium hydride rNaH 1.887 1.287 -0.599
KH Potassium hydride rHK 2.243 1.645 -0.597
SiF silicon monofluoride rSiF 1.604 1.026 -0.578
He2+ helium dimer cation rHeHe 1.081 0.543 -0.538
C3H8O2 Propylene glycol rOH 1.000 1.535 0.535
NaBr Sodium Bromide rNaBr 2.502 1.990 -0.512
C4H6O2 2,3-Butanedione rCH 1.114 1.570 0.456
C4H6O2 2,3-Butanedione rCH 1.114 1.570 0.456
C4H6O2 2,3-Butanedione rCH 1.114 1.566 0.452
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.498 0.450
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.515 0.423
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
Ne2 Neon dimer rNeNe 3.100 2.715 -0.385
Si2 Silicon diatomic rSiSi 2.246 1.864 -0.382
PS phosphorus sulfide rPS 1.900 1.535 -0.365
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.038 -0.362
Si2 Silicon diatomic rSiSi 2.246 1.893 -0.353
C4H8S Thiophene, tetrahydro- rCS 1.835 2.173 0.338
HBr+ hydrogen bromide cation rHBr 1.448 1.782 0.333
LiH Lithium Hydride rLiH 1.595 1.262 -0.333
C4H8O2 1,3-Dioxane rCH 1.095 1.427 0.332
N2O3 Dinitrogen trioxide rNN 1.864 1.541 -0.323
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.541 0.316
B2Cl4 Diboron tetrachloride rBB 1.702 1.400 -0.302
KF Potassium Fluoride rKF 2.171 1.895 -0.277
B2 Boron diatomic rBB 1.590 1.318 -0.272
B2 Boron diatomic rBB 1.590 1.320 -0.270
Si2 Silicon diatomic rSiSi 2.246 1.984 -0.262
NaK Sodium Potassium rNaK 3.589 3.847 0.258
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.094 -0.251
AsN Arsenic mononitride rNAs 1.618 1.370 -0.248
C6H5CN phenyl cyanide rCN 1.158 1.405 0.247
ClOOCl Dichlorine dioxide rOO 1.426 1.189 -0.237
BC boron monocarbide rBC 1.491 1.268 -0.223
HClO4 perchloric acid rOCl 1.641 1.419 -0.222
C3H7SH 1-Propanethiol rSH 1.336 1.117 -0.219
C2Cl4 Tetrachloroethylene rCCl 1.718 1.500 -0.218
AlN Aluminum nitride rNAl 1.786 1.571 -0.216
HClO4 perchloric acid rOCl 1.414 1.629 0.215
MgS magnesium sulfide rMgS 2.143 1.933 -0.209
P2+ phosphorus dimer cation rPP 1.986 1.782 -0.204
ClNO Nitrosyl chloride rNCl 1.975 1.771 -0.204
LiF lithium fluoride rLiF 1.564 1.363 -0.201
B2 Boron diatomic rBB 1.590 1.396 -0.194
Cl2O Dichlorine monoxide rClO 1.696 1.886 0.190
C2F4 Tetrafluoroethylene rCF 1.319 1.500 0.181
C5H8 Ethenylcyclopropane rCC 1.334 1.512 0.178
KBr Potassium Bromide rKBr 2.821 2.996 0.175
BN boron nitride rBN 1.325 1.155 -0.170
As2 Arsenic diatomic rAsAs 2.103 1.934 -0.168
ZnH2 Zinc hydride rHZn 1.535 1.693 0.158
BN boron nitride rBN 1.325 1.171 -0.154
N2O4 Dinitrogen tetroxide rNN 1.782 1.632 -0.150
HCS+ Thioformyl cation rCS 1.478 1.343 -0.135
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.685 -0.134
C3H8O2 Propylene glycol rCH 1.095 0.962 -0.133
Si2H6 disilane rSiSi 2.320 2.188 -0.132
Li2 Lithium diatomic rLiLi 2.673 2.805 0.132
Al2 Aluminum diatomic rAlAl 2.701 2.832 0.131
C2Cl2 dichloroacetylene rCC 1.246 1.374 0.128
LiOH lithium hydroxide rOH 0.969 0.845 -0.124
CH Methylidyne rCH 1.120 0.997 -0.123
BN boron nitride rBN 1.325 1.203 -0.122
GaH Gallium monohydride rHGa 1.663 1.541 -0.122
GaO Gallium monoxide rOGa 1.743 1.621 -0.122
SF4 Sulfur tetrafluoride rSF 1.646 1.526 -0.120
C4H5N Cyclopropanecarbonitrile rCC 1.513 1.630 0.117
MgO magnesium oxide rMgO 1.749 1.632 -0.117
HCF Fluoromethylene rCH 1.138 1.026 -0.112
AsF Arsenic monofluoride rFAs 1.736 1.847 0.111
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.140 0.110
Al2 Aluminum diatomic rAlAl 2.701 2.591 -0.110
Al2 Aluminum diatomic rAlAl 2.701 2.591 -0.110
O3 Ozone rOO 1.278 1.168 -0.110
SiO Silicon monoxide rSiO 1.510 1.400 -0.110
C5H8O Cyclopentanone rCH 1.095 1.204 0.109
FO2 Dioxygen monofluoride rOO 1.200 1.094 -0.106
C4 Carbon tetramer rCC 1.304 1.201 -0.103
ZnS Zinc sulfide rSZn 2.046 2.149 0.103
B2 Boron diatomic rBB 1.590 1.489 -0.101
SF4 Sulfur tetrafluoride rSF 1.545 1.645 0.100
CH Methylidyne rCH 1.120 1.023 -0.097
PCl5 Phosphorus pentachloride rPCl 2.214 2.119 -0.095
OH- hydroxide anion rOH 0.964 0.869 -0.095
CaOH Calcium monohydroxide rHO 0.930 0.835 -0.095
Li2O dilithium oxide rLiO 1.606 1.512 -0.094
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.755 -0.094
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.316 0.093
C2Cl2 dichloroacetylene rCCl 1.612 1.704 0.093
MgOH magnesium hydroxide rOH 0.940 0.848 -0.092
O2+ diatomic oxygen cation rOO 1.116 1.027 -0.089
C2F4 Tetrafluoroethylene rCC 1.311 1.400 0.089
H2SO4 Sulfuric acid rSO 1.574 1.662 0.088
HCF Fluoromethylene rCH 1.138 1.050 -0.088
C2 Carbon diatomic rCC 1.243 1.155 -0.087
CH2 Methylene rHC 1.107 1.019 -0.087
CH2 Methylene rHC 1.107 1.019 -0.087
CuF Copper monofluoride rCuF 1.745 1.659 -0.085
HOCO+ Hydrocarboxyl cation rHO 0.977 1.062 0.085
FNO3 Fluorine nitrate rNO 1.507 1.422 -0.085
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.498 1.583 0.085
C4H6 1-Methylcyclopropene rCH 1.070 0.986 -0.084
B2 Boron diatomic rBB 1.590 1.506 -0.084
MgF Magnesium monofluoride rMgF 1.750 1.834 0.084
GaCl3 Gallium trichloride rClGa 2.180 2.096 -0.084
AlO Aluminum monoxide rAlO 1.618 1.534 -0.084
KCl Potassium Chloride rKCl 2.667 2.750 0.083
C6H8 Bicyclo[2.1.1]hex-2-ene rCC 1.544 1.462 -0.082
FNO Nitrosyl fluoride rNF 1.512 1.430 -0.082
SiCl Clorosilylidyne rSiCl 2.061 2.141 0.080
SiN Silicon nitride rSiN 1.575 1.498 -0.078
As4 Arsenic tetramer rAsAs 2.435 2.512 0.077
AlN Aluminum nitride rNAl 1.786 1.863 0.076
ClOOCl Dichlorine dioxide rOCl 1.704 1.781 0.076
SiS silicon monosulfide rSiS 1.929 2.005 0.076
AsF Arsenic monofluoride rFAs 1.736 1.810 0.074
P2 Phosphorus diatomic rPP 1.893 1.820 -0.073
P2 Phosphorus diatomic rPP 1.893 1.820 -0.073
NO3 Nitrogen trioxide rNO 1.238 1.311 0.073
CH3ONO Methyl nitrite rNO 1.398 1.325 -0.073
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.342 -0.072
C4H5N Cyclopropanecarbonitrile rCC 1.472 1.400 -0.072
O2 Oxygen diatomic rOO 1.208 1.136 -0.072
SiCl2 Dichlorosilylene rSiCl 2.076 2.004 -0.072
O2 Oxygen diatomic rOO 1.208 1.136 -0.071
CHOCHCHCH3 2-Butenal rCH 1.108 1.038 -0.070
CP Carbon monophosphide rCP 1.562 1.493 -0.070
BrF5 bromine pentafluoride rFBr 1.689 1.757 0.068
C6H5F Fluorobenzene rCF 1.354 1.286 -0.068
CH2 Methylene rCH 1.085 1.019 -0.066
CH2 Methylene rCH 1.085 1.019 -0.066
BH3NH3 borane ammonia rBN 1.645 1.580 -0.065
SeS Selenium monosulfide rSSe 2.037 1.972 -0.064
C6H8 Bicyclo[2.1.1]hex-2-ene rCC 1.332 1.396 0.064
C3H4N2 1H-Pyrazole rCH 1.080 1.016 -0.064
C3H4N2 1H-Pyrazole rCH 1.082 1.018 -0.064
H3O+ hydronium rHO 0.976 1.039 0.063
C3H4N2 1H-Pyrazole rCH 1.083 1.020 -0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
C4H5NO 3-Methylisoxazole rNO 1.403 1.341 -0.062
C2H4F2 1,2-difluoroethane rCC 1.493 1.555 0.062
CH2 Methylene rHC 1.107 1.045 -0.062
CH2 Methylene rHC 1.107 1.045 -0.062
C4H5N (E)-2-Butenenitrile rCC 1.432 1.370 -0.062
C5H8O 2H-Pyran, 3,4-dihydro- rCH 1.090 1.028 -0.062
C3H8O2 Methane, dimethoxy- rCO 1.382 1.443 0.061
C3H4N2 1H-Imidazole rCH 1.079 1.019 -0.060
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.343 -0.060
C2H3N3 1H-1,2,4-Triazole rCN 1.305 1.365 0.060
CF3Br Bromotrifluoromethane rCBr 1.923 1.982 0.059
GeH germylidene rHGe 1.588 1.529 -0.059
C3H4N2 1H-Imidazole rCH 1.079 1.020 -0.059
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087 1.028 -0.059
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCH 1.102 1.044 -0.058
MgF2 Magnesium fluoride rFMg 1.770 1.828 0.058
C3H4N2 1H-Imidazole rCH 1.078 1.020 -0.057
SH+ sulfur monohydride cation rHS 1.374 1.317 -0.057
C4H5N (E)-2-Butenenitrile rCH 1.090 1.033 -0.057
C2H4F2 1,2-difluoroethane rCC 1.493 1.550 0.057
SF Monosulfur monofluoride rSF 1.599 1.542 -0.057
CH3CHNOH Acetaldoxime rCC 1.550 1.493 -0.057
CH3SCH2CH3 Ethane, (methylthio)- rCC 1.530 1.473 -0.057
BHCl2 Borane, dichloro- rBH 1.130 1.186 0.056
C5H10 2-Pentene, (E)- rCH 1.082 1.026 -0.056
B2F4 Diboron tetrafluoride rBB 1.720 1.664 -0.056
CH3CHNOH Acetaldoxime rOH 0.956 1.012 0.056
C5H10O 2-Butanone, 3-methyl- rCH 1.113 1.057 -0.056
C2H3N3 1H-1,2,4-Triazole rCN 1.348 1.404 0.056
HO2 Hydroperoxy radical rOO 1.331 1.275 -0.055
H2O2 Hydrogen peroxide rOH 0.950 1.005 0.055
HOCO+ Hydrocarboxyl cation rCO 1.209 1.263 0.054
CH3OCl methyl hypochlorite rCO 1.389 1.443 0.054
NH+ imidogen cation rHN 1.070 1.016 -0.054
PCl phosphorus chloride rPCl 2.018 1.965 -0.053
BO2 Boron dioxide rBO 1.265 1.212 -0.053
C3H6O 2-Propen-1-ol rCH 1.091 1.038 -0.053
HN3 hydrogen azide rNH 0.975 1.027 0.052
PH phosphorus monohydride rHP 1.418 1.469 0.051
C4H6 1-Methylcyclopropene rCC 1.515 1.566 0.051
CH3PH2 Methyl phosphine rCP 1.858 1.909 0.051
C3H8O2 Methane, dimethoxy- rCO 1.382 1.433 0.051
CHOCHCHCH3 2-Butenal rCO 1.219 1.270 0.051
CaOH Calcium monohydroxide rOCa 1.976 2.026 0.050
B2Cl4 Diboron tetrachloride rBCl 1.750 1.700 -0.050
221 molecules.