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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 MP3=FULL/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.462 1.930
H2SO4 Sulfuric acid rOH 0.970 2.864 1.894
C4H8S Thiophene, tetrahydro- rCC 1.532 3.294 1.762
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.501 1.386
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.420 1.303
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 3.057 1.233
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.803 0.979
H2ONH3 Water Ammonia Dimer rNH 2.983 2.070 -0.913
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
CH3CH2SH ethanethiol rCH 1.095 1.824 0.729
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.170 0.724
C4H8S Thiophene, tetrahydro- rCH 1.117 1.834 0.717
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.172 0.680
Na2Cl2 Disodium dichloride rNaCl 2.584 3.256 0.672
ONNO NO dimer rNN 2.236 1.566 -0.670
C3H6O 2-Propen-1-ol rOH 0.960 1.498 0.538
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
Li2 Lithium diatomic rLiLi 2.673 3.159 0.486
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.091 -0.449
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
C4H6O2 2,3-Butanedione rCH 1.114 1.542 0.428
C4H6O2 2,3-Butanedione rCH 1.114 1.542 0.428
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.518 0.426
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.469 0.421
Ar2 Argon dimer rArAr 3.758 4.178 0.420
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.525 0.412
AsH3 Arsine rHAs 1.511 1.916 0.405
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.092 -0.404
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.501 0.390
NH3NH3 Ammonia Dimer rCC 1.394 1.006 -0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.010 -0.379
C4H6O2 2,3-Butanedione rCH 1.114 1.491 0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
GaP Gallium monophosphide rPGa 2.450 2.081 -0.369
GaP Gallium monophosphide rPGa 2.450 2.081 -0.369
GaP Gallium monophosphide rPGa 2.450 2.081 -0.369
GaP Gallium monophosphide rPGa 2.450 2.081 -0.369
AlP Aluminum monophosphide rAlP 2.400 2.064 -0.336
AlP Aluminum monophosphide rAlP 2.400 2.064 -0.336
AlP Aluminum monophosphide rAlP 2.400 2.064 -0.336
C4H8S Thiophene, tetrahydro- rCS 1.835 2.162 0.327
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.411 0.324
C3H3NO Oxazole rCH 1.075 1.393 0.318
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
C4H8O2 1,3-Dioxane rCH 1.095 1.400 0.305
C4H8O2 Ethyl acetate rCO 1.203 1.504 0.301
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
CH3CH2SH ethanethiol rCC 1.528 1.824 0.296
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.514 0.289
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.527 -0.277
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.519 -0.277
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.519 -0.277
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.529 -0.275
SiP Silicon monophosphide rSiP 2.078 1.826 -0.252
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.264 0.224
GaP Gallium monophosphide rPGa 2.450 2.226 -0.224
GaP Gallium monophosphide rPGa 2.450 2.226 -0.224
GaP Gallium monophosphide rPGa 2.450 2.226 -0.224
GaP Gallium monophosphide rPGa 2.450 2.226 -0.224
B2 Boron diatomic rBB 1.590 1.373 -0.217
C2H6O2S Dimethyl sulfone rSO 1.431 1.634 0.203
C2H6O2S Dimethyl sulfone rCS 1.777 1.575 -0.202
AlP Aluminum monophosphide rAlP 2.260 2.064 -0.196
AlP Aluminum monophosphide rAlP 2.260 2.064 -0.196
AlP Aluminum monophosphide rAlP 2.260 2.064 -0.196
Al2 Aluminum diatomic rAlAl 2.701 2.508 -0.193
Si2 Silicon diatomic rSiSi 2.246 2.055 -0.191
AlP Aluminum monophosphide rAlP 2.400 2.212 -0.188
AlP Aluminum monophosphide rAlP 2.400 2.212 -0.188
AlP Aluminum monophosphide rAlP 2.400 2.212 -0.188
Al2 Aluminum diatomic rAlAl 2.701 2.883 0.182
C4H4N2O2 Uracil rHN 0.836 1.010 0.174
K2 Potassium dimer rKK 3.905 4.075 0.170
GaP Gallium monophosphide rPGa 2.250 2.081 -0.169
GaP Gallium monophosphide rPGa 2.250 2.081 -0.169
GaP Gallium monophosphide rPGa 2.250 2.081 -0.169
GaP Gallium monophosphide rPGa 2.250 2.081 -0.169
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.076 -0.164
GaP Gallium monophosphide rPGa 2.240 2.081 -0.159
GaP Gallium monophosphide rPGa 2.240 2.081 -0.159
GaP Gallium monophosphide rPGa 2.240 2.081 -0.159
GaP Gallium monophosphide rPGa 2.240 2.081 -0.159
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
AlP Aluminum monophosphide rAlP 2.220 2.064 -0.156
AlP Aluminum monophosphide rAlP 2.220 2.064 -0.156
AlP Aluminum monophosphide rAlP 2.220 2.064 -0.156
B2Cl4 Diboron tetrachloride rBB 1.702 1.551 -0.151
C4H4N2O2 Uracil rHC 0.931 1.081 0.150
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
B2 Boron diatomic rBB 1.590 1.442 -0.148
ClF3 Chlorine trifluoride rFCl 1.597 1.739 0.142
ClF3 Chlorine trifluoride rFCl 1.597 1.739 0.142
NO3 Nitrogen trioxide rNO 1.238 1.378 0.140
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
BH3NH3 borane ammonia rHB 1.206 1.068 -0.137
C4H4N2O2 Uracil rHN 0.877 1.013 0.136
CaH Calcium monohydride rHCa 2.003 2.138 0.136
HOCO+ Hydrocarboxyl cation rCO 1.209 1.337 0.129
C4H4N2O2 Uracil rHC 0.957 1.085 0.128
ClOOCl Dichlorine dioxide rOCl 1.704 1.577 -0.127
CH3CH2O Ethoxy radical rCC 1.521 1.394 -0.127
NO3 Nitrogen trioxide rNO 1.238 1.361 0.123
CaCl calcium monochloride rClCa 2.437 2.559 0.122
GaP Gallium monophosphide rPGa 2.110 2.226 0.116
GaP Gallium monophosphide rPGa 2.110 2.226 0.116
GaP Gallium monophosphide rPGa 2.110 2.226 0.116
GaP Gallium monophosphide rPGa 2.110 2.226 0.116
CP Carbon monophosphide rCP 1.562 1.678 0.116
C5H8O Cyclopentanone rCH 1.095 1.209 0.114
Ne2 Neon dimer rNeNe 3.100 2.986 -0.114
PF3 Phosphorus trifluoride rFP 1.561 1.674 0.113
CF3 Trifluoromethyl radical rCF 1.318 1.430 0.112
C2F4 Tetrafluoroethylene rCF 1.319 1.425 0.106
C3H3NO Oxazole rCN 1.395 1.291 -0.104
C12H8 biphenylene rCC 1.524 1.422 -0.102
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.429 0.101
NF3 Nitrogen trifluoride rNF 1.365 1.462 0.097
C2H3N3 1H-1,2,4-Triazole rNN 1.380 1.283 -0.097
BH3NH3 borane ammonia rBN 1.645 1.549 -0.096
CaOH Calcium monohydroxide rOCa 1.976 2.072 0.096
Cu2 Copper dimer rCuCu 2.220 2.127 -0.093
B2 Boron diatomic rBB 1.590 1.499 -0.091
Na2 Sodium diatomic rNaNa 3.079 3.170 0.091
SiC silicon monocarbide rCSi 1.722 1.635 -0.087
Si2 Silicon diatomic rSiSi 2.246 2.159 -0.087
FNO Nitrosyl fluoride rNF 1.512 1.425 -0.087
S8 Octasulfur rSS 2.059 1.973 -0.086
NaLi lithium sodium rLiNa 2.889 2.975 0.086
KCl Potassium Chloride rKCl 2.667 2.751 0.084
BC boron monocarbide rBC 1.491 1.408 -0.083
AlN Aluminum nitride rNAl 1.786 1.704 -0.083
CHCl3 Chloroform rCCl 1.762 1.680 -0.082
C3H3N3 1,3,5-Triazine rCN 1.338 1.418 0.080
C3H4O Cyclopropanone rCO 1.191 1.271 0.080
KH Potassium hydride rHK 2.243 2.321 0.079
C12H8 biphenylene rCC 1.432 1.510 0.078
He2+ helium dimer cation rHeHe 1.081 1.159 0.078
SiP Silicon monophosphide rSiP 2.078 2.000 -0.078
FO2 Dioxygen monofluoride rFO 1.649 1.572 -0.077
SiC silicon monocarbide rCSi 1.722 1.646 -0.076
NO+ nitric oxide cation rNO 1.066 1.141 0.076
CHCCH2CH3 1-Butyne rCC 1.457 1.532 0.075
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
LiK Lithium Potassium rLiK 3.270 3.343 0.073
VO Vanadium monoxide rVO 1.589 1.519 -0.071
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.422 -0.070
C2 Carbon diatomic rCC 1.243 1.312 0.070
N2O3 Dinitrogen trioxide rNN 1.864 1.795 -0.069
C2 Carbon diatomic rCC 1.243 1.312 0.069
PCl3 Phosphorus trichloride rPCl 2.043 1.977 -0.066
Li2 Lithium diatomic rLiLi 2.673 2.739 0.066
BH3NH3 borane ammonia rHN 1.010 0.948 -0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.518 -0.062
NCl nitrogen monochloride rNCl 1.611 1.670 0.059
HNO2 Nitrous acid rNO 1.442 1.383 -0.059
CuF Copper monofluoride rCuF 1.745 1.686 -0.059
ClOOCl Dichlorine dioxide rOO 1.426 1.368 -0.058
ClFO3 Perchloryl fluoride rFCl 1.598 1.656 0.058
Ne2+ Neon dimer cation rNeNe 1.765 1.707 -0.058
HOCO+ Hydrocarboxyl cation rCO 1.140 1.197 0.057
BHCl2 Borane, dichloro- rBH 1.130 1.186 0.056
C4H10O Ethoxy ethane rCO 1.411 1.466 0.055
Br2 Bromine diatomic rBrBr 2.281 2.336 0.055
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.345 -0.055
LiCl- lithium chloride anion rLiCl 2.180 2.126 -0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
C2H3N3 1H-1,2,4-Triazole rCN 1.377 1.323 -0.054
KBr Potassium Bromide rKBr 2.821 2.874 0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
C4H6 Methylenecyclopropane rCH 1.088 1.035 -0.053
BrCN Cyanogen bromide rCBr 1.789 1.841 0.052
BO2 Boron dioxide rBO 1.265 1.213 -0.052
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.029 -0.052
FNO2 Nitryl fluoride rNF 1.467 1.415 -0.052
CO Carbon monoxide rCO 1.128 1.180 0.052
C2H6O2S Dimethyl sulfone rCH 1.091 1.040 -0.051
BN boron nitride rBN 1.325 1.274 -0.051
C4H6 Methylenecyclopropane rCH 1.090 1.040 -0.050
C5H10 2-Pentene, (E)- rCC 1.576 1.526 -0.050
191 molecules.