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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 PM6

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ne2+ Neon dimer cation rNeNe 1.765 5.418 3.653
HClO4 perchloric acid rHO 0.980 3.324 2.344
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
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
GaP Gallium monophosphide rPGa 2.450 1.155 -1.295
GaP Gallium monophosphide rPGa 2.450 1.155 -1.295
GaP Gallium monophosphide rPGa 2.450 1.155 -1.295
GaP Gallium monophosphide rPGa 2.450 1.155 -1.295
GaP Gallium monophosphide rPGa 2.450 1.214 -1.236
GaP Gallium monophosphide rPGa 2.450 1.214 -1.236
GaP Gallium monophosphide rPGa 2.450 1.214 -1.236
GaP Gallium monophosphide rPGa 2.450 1.214 -1.236
C3H8O2 Propylene glycol rCC 1.540 2.730 1.190
K2 Potassium dimer rKK 3.905 2.808 -1.097
GaP Gallium monophosphide rPGa 2.250 1.155 -1.095
GaP Gallium monophosphide rPGa 2.250 1.155 -1.095
GaP Gallium monophosphide rPGa 2.250 1.155 -1.095
GaP Gallium monophosphide rPGa 2.250 1.155 -1.095
GaP Gallium monophosphide rPGa 2.240 1.155 -1.085
GaP Gallium monophosphide rPGa 2.240 1.155 -1.085
GaP Gallium monophosphide rPGa 2.240 1.155 -1.085
GaP Gallium monophosphide rPGa 2.240 1.155 -1.085
GaP Gallium monophosphide rPGa 2.250 1.214 -1.036
GaP Gallium monophosphide rPGa 2.250 1.214 -1.036
GaP Gallium monophosphide rPGa 2.250 1.214 -1.036
GaP Gallium monophosphide rPGa 2.250 1.214 -1.036
GaP Gallium monophosphide rPGa 2.240 1.214 -1.026
GaP Gallium monophosphide rPGa 2.240 1.214 -1.026
GaP Gallium monophosphide rPGa 2.240 1.214 -1.026
GaP Gallium monophosphide rPGa 2.240 1.214 -1.026
ONNO NO dimer rNN 2.236 1.230 -1.006
Ar2 Argon dimer rArAr 3.758 4.749 0.991
Be2 Beryllium diatomic rBeBe 2.460 1.504 -0.956
GaP Gallium monophosphide rPGa 2.110 1.155 -0.955
GaP Gallium monophosphide rPGa 2.110 1.155 -0.955
GaP Gallium monophosphide rPGa 2.110 1.155 -0.955
GaP Gallium monophosphide rPGa 2.110 1.155 -0.955
LiCl- lithium chloride anion rLiCl 2.180 3.110 0.930
GaP Gallium monophosphide rPGa 2.110 1.214 -0.896
GaP Gallium monophosphide rPGa 2.110 1.214 -0.896
GaP Gallium monophosphide rPGa 2.110 1.214 -0.896
GaP Gallium monophosphide rPGa 2.110 1.214 -0.896
Be2 Beryllium diatomic rBeBe 2.460 1.621 -0.839
NaS Sodium sulfide rNaS 2.489 1.668 -0.821
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.194 0.748
CH3CH2SH ethanethiol rCH 1.095 1.831 0.736
CH3CH2SH ethanethiol rCH 1.095 1.825 0.730
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
GaAs Gallium arsenide rGaAs 2.530 1.925 -0.605
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
ScH Scandium monohydride rHSc 1.775 1.221 -0.554
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
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
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.098 -0.442
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.532 0.441
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.098 -0.424
CH3CH2SH ethanethiol rCH 1.089 1.513 0.424
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.515 0.423
CH3CH2SH ethanethiol rCH 1.089 1.512 0.423
CH3CH2SH ethanethiol rCH 1.092 1.513 0.421
CH3CH2SH ethanethiol rCH 1.092 1.512 0.420
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
LiK Lithium Potassium rLiK 3.270 3.666 0.396
NH3NH3 Ammonia Dimer rCC 1.394 1.006 -0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.006 -0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.006 -0.388
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.110 -0.386
Ne2 Neon dimer rNeNe 3.100 2.715 -0.385
Si2 Silicon diatomic rSiSi 2.246 1.864 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.489 0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
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
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.437 0.350
C3H3NO Oxazole rCH 1.075 1.422 0.347
GaAs Gallium arsenide rGaAs 2.530 2.188 -0.342
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
CH3CH2SH ethanethiol rCS 1.820 1.512 -0.308
CH3CH2SH ethanethiol rCS 1.820 1.513 -0.307
CH3CH2SH ethanethiol rCC 1.528 1.831 0.303
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.527 0.302
B2Cl4 Diboron tetrachloride rBB 1.702 1.400 -0.302
CH3CH2SH ethanethiol rCC 1.528 1.825 0.297
C4H8O2 Ethyl acetate rCO 1.203 1.489 0.286
KF Potassium Fluoride rKF 2.171 1.895 -0.277
TiH Titanium monohydride rHTi 1.785 1.512 -0.273
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.523 -0.273
B2 Boron diatomic rBB 1.590 1.318 -0.272
B2 Boron diatomic rBB 1.590 1.320 -0.270
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.527 -0.269
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
AlP Aluminum monophosphide rAlP 2.400 2.153 -0.247
AlP Aluminum monophosphide rAlP 2.400 2.153 -0.247
AlP Aluminum monophosphide rAlP 2.400 2.153 -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
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.248 0.208
P2+ phosphorus dimer cation rPP 1.986 1.782 -0.204
SiP Silicon monophosphide rSiP 2.078 1.874 -0.204
ClNO Nitrosyl chloride rNCl 1.975 1.771 -0.204
LiF lithium fluoride rLiF 1.564 1.362 -0.201
Cl2O Dichlorine monoxide rClO 1.696 1.886 0.190
C2F4 Tetrafluoroethylene rCF 1.319 1.500 0.181
KBr Potassium Bromide rKBr 2.821 2.996 0.175
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.069 -0.171
BN boron nitride rBN 1.325 1.155 -0.170
As2 Arsenic diatomic rAsAs 2.103 1.934 -0.168
SiC silicon monocarbide rCSi 1.722 1.561 -0.161
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
O2- oxygen diatomic anion rOO 1.350 1.226 -0.124
O2- oxygen diatomic anion rOO 1.350 1.226 -0.124
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
AlP Aluminum monophosphide rAlP 2.220 2.333 0.113
AlP Aluminum monophosphide rAlP 2.220 2.333 0.113
AlP Aluminum monophosphide rAlP 2.220 2.333 0.113
HCF Fluoromethylene rCH 1.138 1.026 -0.112
C5H8O Cyclopentanone rCH 1.095 1.206 0.111
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
AlP Aluminum monophosphide rAlP 2.260 2.153 -0.107
AlP Aluminum monophosphide rAlP 2.260 2.153 -0.107
AlP Aluminum monophosphide rAlP 2.260 2.153 -0.107
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
O2 Oxygen diatomic rOO 1.208 1.105 -0.102
HO2 Hydroperoxy radical rOO 1.331 1.229 -0.102
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
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
OH- hydroxide anion rOH 0.964 0.870 -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
C2- carbon diatomic anion rCC 1.268 1.178 -0.090
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
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
TiCl Titanium Monochloride rClTi 2.265 2.180 -0.084
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
HO2 Hydroperoxy radical rOH 0.971 1.052 0.082
SiCl Clorosilylidyne rSiCl 2.061 2.141 0.080
CHCCH2CH3 1-Butyne rCC 1.457 1.536 0.079
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
B2Cl4 Diboron tetrachloride rBB 1.702 1.628 -0.074
AsF Arsenic monofluoride rFAs 1.736 1.810 0.074
P2 Phosphorus diatomic rPP 1.893 1.820 -0.073
NO3 Nitrogen trioxide rNO 1.238 1.311 0.073
AlP Aluminum monophosphide rAlP 2.260 2.333 0.073
AlP Aluminum monophosphide rAlP 2.260 2.333 0.073
AlP Aluminum monophosphide rAlP 2.260 2.333 0.073
BrO Bromine monoxide rOBr 1.718 1.790 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
ClF3 Chlorine trifluoride rFCl 1.597 1.668 0.072
ClF3 Chlorine trifluoride rFCl 1.597 1.668 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
AlP Aluminum monophosphide rAlP 2.400 2.333 -0.067
AlP Aluminum monophosphide rAlP 2.400 2.333 -0.067
AlP Aluminum monophosphide rAlP 2.400 2.333 -0.067
AlP Aluminum monophosphide rAlP 2.220 2.153 -0.067
AlP Aluminum monophosphide rAlP 2.220 2.153 -0.067
AlP Aluminum monophosphide rAlP 2.220 2.153 -0.067
CH2 Methylene rCH 1.085 1.019 -0.066
CH2 Methylene rCH 1.085 1.019 -0.066
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
BH Boron monohydride rBH 1.232 1.167 -0.065
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.649 -0.064
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 cation rHO 0.976 1.039 0.063
LiS Lithium monosulfide rLiS 2.150 2.086 -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
AlC Aluminum carbide rCAl 1.955 1.893 -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
C3H3NO Oxazole rCN 1.395 1.335 -0.060
CH2BrF Methane, bromofluoro- rCBr 1.915 1.975 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
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -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
CH2NOH formaldoxime rHO 0.956 1.014 0.058
HS+ sulfur monohydride cation rHS 1.374 1.317 -0.057
CH3CHNOH Acetaldoxime rOH 0.956 1.013 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
C12H8 biphenylene rCC 1.524 1.467 -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
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
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
C12H8 biphenylene rCC 1.432 1.483 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
311 molecules.