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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 MP2/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.460 1.928
H2SO4 Sulfuric acid rOH 0.970 2.877 1.907
C4H8S Thiophene, tetrahydro- rCC 1.532 3.288 1.756
Be2 Beryllium diatomic rBeBe 2.460 4.074 1.614
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.500 1.385
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.419 1.302
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.853 1.029
H2ONH3 Water Ammonia Dimer rNH 2.983 2.050 -0.933
VO Vanadium monoxide rVO 1.589 0.728 -0.861
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.619 0.795
CH3CH2SH ethanethiol rCH 1.095 1.822 0.727
CH3CH2SH ethanethiol rCH 1.095 1.822 0.727
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.168 0.722
C4H8S Thiophene, tetrahydro- rCH 1.117 1.830 0.713
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.170 0.678
Na2Cl2 Disodium dichloride rNaCl 2.584 3.257 0.673
Be2 Beryllium diatomic rBeBe 2.460 1.797 -0.663
ONNO NO dimer rNN 2.236 1.585 -0.651
Ar2 Argon dimer rArAr 3.758 4.352 0.594
C12H8 biphenylene rCC 1.524 2.078 0.554
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
Mg2 Magnesium diatomic rMgMg 3.891 4.396 0.506
Mg2 Magnesium diatomic rMgMg 3.891 4.396 0.506
Li2 Lithium diatomic rLiLi 2.673 3.159 0.486
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.533 0.442
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
Be2 Beryllium diatomic rBeBe 2.460 2.027 -0.433
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
C4H6O2 2,3-Butanedione rCH 1.114 1.544 0.430
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.092 -0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.518 0.426
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.467 0.419
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
AsH3 Arsine rHAs 1.511 1.916 0.405
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.092 -0.404
ZnS Zinc sulfide rSZn 2.046 2.445 0.399
NH3NH3 Ammonia Dimer rCC 1.394 1.001 -0.393
NH3NH3 Ammonia Dimer rCC 1.394 1.005 -0.389
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.498 0.387
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.389 1.006 -0.383
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
C4H6O2 2,3-Butanedione rCH 1.114 1.494 0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
C4H8S Thiophene, tetrahydro- rCS 1.835 2.162 0.327
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.665 0.325
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
C4H8O2 1,3-Dioxane rCH 1.095 1.403 0.308
C4H8O2 1,3-Dioxane rCH 1.095 1.402 0.307
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
C4H8O2 Ethyl acetate rCO 1.203 1.500 0.297
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
CH3CH2SH ethanethiol rCC 1.528 1.822 0.294
CH3CH2SH ethanethiol rCC 1.528 1.822 0.294
Al2 Aluminum diatomic rAlAl 2.701 2.991 0.290
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.515 -0.281
Ne2 Neon dimer rNeNe 3.100 2.820 -0.280
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.517 -0.279
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.518 -0.278
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.519 -0.277
FO2 Dioxygen monofluoride rFO 1.649 1.375 -0.274
SiP Silicon monophosphide rSiP 2.078 1.817 -0.261
Al2 Aluminum diatomic rAlAl 2.701 2.469 -0.232
Al2 Aluminum diatomic rAlAl 2.701 2.469 -0.232
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.269 0.229
B2 Boron diatomic rBB 1.590 1.374 -0.216
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.256 0.216
CP Carbon monophosphide rCP 1.562 1.775 0.213
C2H6O2S Dimethyl sulfone rCS 1.777 1.572 -0.205
B2 Boron diatomic rBB 1.590 1.387 -0.203
C2H6O2S Dimethyl sulfone rSO 1.431 1.631 0.200
Al2 Aluminum diatomic rAlAl 2.701 2.504 -0.197
Al2 Aluminum diatomic rAlAl 2.701 2.898 0.197
ClF3 Chlorine trifluoride rFCl 1.597 1.790 0.193
ClF3 Chlorine trifluoride rFCl 1.597 1.790 0.193
Si2 Silicon diatomic rSiSi 2.246 2.062 -0.184
Si2 Silicon diatomic rSiSi 2.246 2.066 -0.180
C4H4N2O2 Uracil rHN 0.836 1.007 0.171
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.070 -0.170
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.074 -0.166
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
B2Cl4 Diboron tetrachloride rBB 1.702 1.548 -0.154
B2Cl4 Diboron tetrachloride rBB 1.702 1.550 -0.152
AlN Aluminum nitride rNAl 1.786 1.636 -0.151
C4H4N2O2 Uracil rHC 0.931 1.081 0.150
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
VO Vanadium monoxide rVO 1.589 1.441 -0.148
B2 Boron diatomic rBB 1.590 1.443 -0.147
NO3 Nitrogen trioxide rNO 1.238 1.382 0.144
FO Oxygen monofluoride rFO 1.354 1.498 0.144
NO3 Nitrogen trioxide rNO 1.238 1.381 0.143
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 1.682 -0.142
HOCO+ Hydrocarboxyl cation rCO 1.209 1.350 0.142
CH3CH2O Ethoxy radical rCC 1.521 1.381 -0.140
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
BH3NH3 borane ammonia rHB 1.206 1.068 -0.138
CH3CH2O Ethoxy radical rCC 1.521 1.386 -0.135
C4H4N2O2 Uracil rHN 0.877 1.010 0.133
O2+ diatomic oxygen cation rOO 1.116 1.249 0.133
ClOOCl Dichlorine dioxide rOCl 1.704 1.575 -0.130
C4H4N2O2 Uracil rHC 0.957 1.085 0.128
PF3 Phosphorus trifluoride rFP 1.561 1.679 0.118
AlN Aluminum nitride rNAl 1.786 1.669 -0.118
ClNO2 Nitryl chloride rNCl 1.840 1.957 0.117
ClFO3 Perchloryl fluoride rFCl 1.598 1.714 0.116
CF3 Trifluoromethyl radical rCF 1.318 1.430 0.112
Al2 Aluminum diatomic rAlAl 2.701 2.591 -0.110
Ne2 Neon dimer rNeNe 3.100 2.994 -0.106
BC boron monocarbide rBC 1.491 1.385 -0.106
C2F4 Tetrafluoroethylene rCF 1.319 1.425 0.106
ClNO Nitrosyl chloride rNCl 1.975 2.078 0.103
Na2 Sodium diatomic rNaNa 3.079 3.181 0.102
NF3 Nitrogen trifluoride rNF 1.365 1.466 0.101
C12H8 biphenylene rCC 1.524 1.424 -0.100
C2H3N3 1H-1,2,4-Triazole rNN 1.380 1.280 -0.100
ClFO3 Perchloryl fluoride rFCl 1.598 1.696 0.098
ScF Scandium monofluoride rFSc 1.788 1.885 0.097
BrNO Nitrosyl bromide rNBr 2.140 2.236 0.096
BH3NH3 borane ammonia rBN 1.645 1.550 -0.095
NaLi lithium sodium rLiNa 2.889 2.984 0.095
LiO lithium oxide rLiO 1.688 1.593 -0.095
LiO lithium oxide rLiO 1.688 1.593 -0.095
ClF3 Chlorine trifluoride rFCl 1.697 1.790 0.093
ClF3 Chlorine trifluoride rFCl 1.697 1.790 0.093
B2 Boron diatomic rBB 1.590 1.498 -0.092
K2 Potassium dimer rKK 3.905 3.996 0.091
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.419 0.091
SiP Silicon monophosphide rSiP 2.078 1.988 -0.090
Na2 Sodium diatomic rNaNa 3.079 3.168 0.089
ZnS Zinc sulfide rSZn 2.046 2.135 0.089
NO+ nitric oxide cation rNO 1.066 1.153 0.088
S8 Octasulfur rSS 2.059 1.973 -0.086
C3H4O Cyclopropanone rCO 1.191 1.274 0.083
PS phosphorus sulfide rPS 1.900 1.818 -0.082
PS phosphorus sulfide rPS 1.900 1.818 -0.082
Si2 Silicon diatomic rSiSi 2.246 2.164 -0.082
CHCl3 Chloroform rCCl 1.762 1.680 -0.082
C3H3N3 1,3,5-Triazine rCN 1.338 1.419 0.081
C2 Carbon diatomic rCC 1.243 1.324 0.081
C2 Carbon diatomic rCC 1.243 1.324 0.081
NaLi lithium sodium rLiNa 2.889 2.970 0.081
ClNO2 Nitryl chloride rNCl 1.840 1.920 0.080
C2 Carbon diatomic rCC 1.243 1.322 0.079
C12H8 biphenylene rCC 1.432 1.511 0.079
C12H8 biphenylene rCC 1.432 1.511 0.079
He2+ helium dimer cation rHeHe 1.081 1.159 0.078
LiCl- lithium chloride anion rLiCl 2.180 2.103 -0.077
CF3CN Acetonitrile, trifluoro- rCN 1.154 1.229 0.076
LiK Lithium Potassium rLiK 3.270 3.346 0.076
Li2 Lithium diatomic rLiLi 2.673 2.748 0.075
Li2 Lithium diatomic rLiLi 2.673 2.748 0.075
F2+ flourine diatomic cation rFF 1.322 1.397 0.075
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
SeO Selenium monoxide rSeO 1.639 1.712 0.073
FNO Nitrosyl fluoride rNF 1.512 1.439 -0.073
BC boron monocarbide rBC 1.491 1.420 -0.071
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.422 -0.071
I2 Iodine diatomic rII 2.665 2.736 0.071
Se2 Selenium diatomic rSeSe 2.166 2.236 0.070
BrNO Nitrosyl bromide rNBr 2.140 2.210 0.070
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 1.755 -0.069
PCl3 Phosphorus trichloride rPCl 2.043 1.974 -0.069
NS Mononitrogen monosulfide rNS 1.497 1.429 -0.068
SOCl2 thionyl chloride rSCl 2.076 2.143 0.067
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.514 -0.066
HOCO+ Hydrocarboxyl cation rCO 1.140 1.206 0.066
P2+ phosphorus dimer cation rPP 1.986 2.052 0.066
GaCl3 Gallium trichloride rClGa 2.180 2.116 -0.065
Se2 Selenium diatomic rSeSe 2.166 2.231 0.065
Li2 Lithium diatomic rLiLi 2.673 2.737 0.064
O2 Oxygen diatomic rOO 1.208 1.272 0.064
As2 Arsenic diatomic rAsAs 2.103 2.167 0.064
As2 Arsenic diatomic rAsAs 2.103 2.166 0.063
IF Iodine monofluoride rFI 1.910 1.973 0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
BH3NH3 borane ammonia rHN 1.010 0.947 -0.063
GeF Germanium monofluoride rFGe 1.745 1.808 0.063
BrF5 bromine pentafluoride rFBr 1.689 1.752 0.063
B2 Boron diatomic rBB 1.590 1.528 -0.062
B2 Boron diatomic rBB 1.590 1.528 -0.062
ClOOCl Dichlorine dioxide rOO 1.426 1.364 -0.062
BrF5 bromine pentafluoride rFBr 1.689 1.749 0.060
GaAs Gallium arsenide rGaAs 2.530 2.590 0.060
LiK Lithium Potassium rLiK 3.270 3.330 0.060
NS+ nitrogen sulfide cation rNS 1.440 1.499 0.059
AsN Arsenic mononitride rNAs 1.618 1.677 0.059
SO Sulfur monoxide rSO 1.481 1.540 0.059
SO Sulfur monoxide rSO 1.481 1.540 0.059
IF Iodine monofluoride rFI 1.910 1.968 0.058
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.343 -0.057
BHCl2 Borane, dichloro- rBH 1.130 1.187 0.057
NaK Sodium Potassium rNaK 3.589 3.532 -0.057
BHCl2 Borane, dichloro- rBH 1.130 1.186 0.056
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.344 -0.056
C4H10O Ethoxy ethane rCO 1.411 1.467 0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
ScH Scandium monohydride rHSc 1.775 1.720 -0.056
AsN Arsenic mononitride rNAs 1.618 1.673 0.055
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
GaCl3 Gallium trichloride rClGa 2.180 2.126 -0.054
Se2 Selenium diatomic rSeSe 2.166 2.220 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.750 0.053
ClF3 Chlorine trifluoride rFCl 1.697 1.750 0.053
BrCN Cyanogen bromide rCBr 1.789 1.842 0.053
C2Cl4 Tetrachloroethylene rCC 1.354 1.407 0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
SiN Silicon nitride rSiN 1.575 1.522 -0.053
C4H6 Methylenecyclopropane rCH 1.088 1.035 -0.053
HCF Fluoromethylene rCH 1.138 1.085 -0.053
CO+ carbon monoxide cation rCO 1.115 1.063 -0.052
GeF Germanium monofluoride rFGe 1.745 1.797 0.052
C2H3N3 1H-1,2,4-Triazole rCN 1.377 1.325 -0.052
C2H6O2S Dimethyl sulfone rCH 1.091 1.039 -0.052
NCl nitrogen monochloride rNCl 1.611 1.662 0.052
ICl Iodine monochloride rClI 2.321 2.372 0.052
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.030 -0.051
HNO2 Nitrous acid rNO 1.442 1.391 -0.051
C5H10 2-Pentene, (E)- rCC 1.576 1.525 -0.051
SeO Selenium monoxide rSeO 1.639 1.690 0.051
C4H6 Methylenecyclopropane rCH 1.090 1.040 -0.050
C3H5 Allyl radical rCC 1.428 1.378 -0.050
231 molecules.