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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 B97D3/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.316 -107.184
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.482 1.950
H2SO4 Sulfuric acid rOH 0.970 2.884 1.914
C4H8S Thiophene, tetrahydro- rCC 1.532 3.314 1.782
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.519 1.404
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.439 1.322
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.894 1.070
H2ONH3 Water Ammonia Dimer rNH 2.983 2.055 -0.928
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.684 0.860
CH3CH2SH ethanethiol rCH 1.095 1.844 0.749
CH3CH2SH ethanethiol rCH 1.095 1.839 0.744
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.182 0.736
C4H8S Thiophene, tetrahydro- rCH 1.117 1.848 0.731
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.183 0.691
Na2Cl2 Disodium dichloride rNaCl 2.584 3.269 0.685
ONNO NO dimer rNN 2.236 1.615 -0.622
C3H6O 2-Propen-1-ol rOH 0.960 1.503 0.543
C3H6O 2-Propen-1-ol rOH 0.960 1.495 0.535
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
ONNO NO dimer rNN 2.236 1.758 -0.478
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.544 0.453
C4H6O2 2,3-Butanedione rCH 1.114 1.566 0.452
C4H6O2 2,3-Butanedione rCH 1.114 1.562 0.448
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.095 -0.445
CH3CH2SH ethanethiol rCH 1.089 1.530 0.441
CH3CH2SH ethanethiol rCH 1.089 1.529 0.440
CH3CH2SH ethanethiol rCH 1.092 1.530 0.438
CH3CH2SH ethanethiol rCH 1.092 1.529 0.437
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.525 0.433
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.477 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.096 -0.426
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.534 0.421
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.533 0.420
AsH3 Arsine rHAs 1.511 1.917 0.406
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.096 -0.400
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.503 0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
C4H6O2 2,3-Butanedione rCH 1.114 1.496 0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
ZnS Zinc sulfide rSZn 2.046 2.392 0.346
C4H8S Thiophene, tetrahydro- rCS 1.835 2.168 0.333
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.666 0.326
C3H3NO Oxazole rCH 1.075 1.396 0.320
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.404 0.317
CH3CH2SH ethanethiol rCC 1.528 1.844 0.316
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
C4H8O2 Ethyl acetate rCO 1.203 1.516 0.313
CH3CH2SH ethanethiol rCC 1.528 1.839 0.311
C4H8O2 1,3-Dioxane rCH 1.095 1.405 0.310
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.674 0.310
ONNO NO dimer rNN 2.236 1.938 -0.298
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.520 0.295
CH3CH2SH ethanethiol rCS 1.820 1.529 -0.291
CH3CH2SH ethanethiol rCS 1.820 1.530 -0.290
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
C4H8O2 Ethyl acetate rCO 1.203 1.492 0.289
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.524 -0.272
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.526 -0.270
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.296 0.256
B2F4 Diboron tetrafluoride rBB 1.720 1.507 -0.213
C2H6O2S Dimethyl sulfone rSO 1.431 1.641 0.210
C2H6O2S Dimethyl sulfone rCS 1.777 1.578 -0.199
GaAs Gallium arsenide rGaAs 2.530 2.341 -0.189
K2 Potassium dimer rKK 3.905 4.087 0.182
SiP Silicon monophosphide rSiP 2.078 1.902 -0.176
C4H4N2O2 Uracil rHN 0.836 1.011 0.175
Al2 Aluminum diatomic rAlAl 2.701 2.529 -0.172
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.635 -0.169
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.635 -0.169
AlP Aluminum monophosphide rAlP 2.400 2.239 -0.161
AlP Aluminum monophosphide rAlP 2.400 2.239 -0.161
AlP Aluminum monophosphide rAlP 2.400 2.239 -0.161
C2 Carbon diatomic rCC 1.243 1.402 0.160
ClF3 Chlorine trifluoride rFCl 1.597 1.756 0.160
ClF3 Chlorine trifluoride rFCl 1.597 1.756 0.160
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
B2Cl4 Diboron tetrachloride rBB 1.702 1.543 -0.159
C4H4N2O2 Uracil rHC 0.931 1.082 0.151
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.092 -0.148
CH3CH2O Ethoxy radical rCC 1.521 1.382 -0.139
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
BH3NH3 borane ammonia rHB 1.206 1.067 -0.138
C4H4N2O2 Uracil rHN 0.877 1.014 0.137
HOCO+ Hydrocarboxyl cation rCO 1.209 1.340 0.132
ClOOCl Dichlorine dioxide rOCl 1.704 1.573 -0.132
AlP Aluminum monophosphide rAlP 2.400 2.269 -0.131
AlP Aluminum monophosphide rAlP 2.400 2.269 -0.131
AlP Aluminum monophosphide rAlP 2.400 2.269 -0.131
B2 Boron diatomic rBB 1.590 1.459 -0.131
B2 Boron diatomic rBB 1.590 1.459 -0.131
C4H4N2O2 Uracil rHC 0.957 1.087 0.130
PF3 Phosphorus trifluoride rFP 1.561 1.689 0.128
B2F4 Diboron tetrafluoride rBF 1.317 1.442 0.125
AlN Aluminum nitride rNAl 1.786 1.907 0.121
AlO Aluminum monoxide rAlO 1.618 1.733 0.115
NF3 Nitrogen trifluoride rNF 1.365 1.479 0.114
CF3 Trifluoromethyl radical rCF 1.318 1.432 0.114
C5H8O Cyclopentanone rCH 1.095 1.208 0.113
ClFO3 Perchloryl fluoride rFCl 1.598 1.711 0.113
Ne2 Neon dimer rNeNe 3.100 2.990 -0.110
Al2 Aluminum diatomic rAlAl 2.701 2.591 -0.110
NO3 Nitrogen trioxide rNO 1.238 1.346 0.108
ClNO2 Nitryl chloride rNCl 1.840 1.947 0.107
LiK Lithium Potassium rLiK 3.270 3.377 0.107
C2F4 Tetrafluoroethylene rCF 1.319 1.425 0.106
Na2 Sodium diatomic rNaNa 3.079 3.184 0.105
NaLi lithium sodium rLiNa 2.889 2.994 0.105
NO3 Nitrogen trioxide rNO 1.238 1.343 0.105
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.429 0.101
C3H3NO Oxazole rCN 1.395 1.299 -0.096
BH3NH3 borane ammonia rBN 1.645 1.553 -0.093
B2 Boron diatomic rBB 1.590 1.497 -0.093
C12H8 biphenylene rCC 1.524 1.434 -0.090
BC boron monocarbide rBC 1.491 1.405 -0.086
CHCCH2CH3 1-Butyne rCC 1.457 1.542 0.085
C12H8 biphenylene rCC 1.432 1.516 0.084
S8 Octasulfur rSS 2.059 1.975 -0.084
C3H3N3 1,3,5-Triazine rCN 1.338 1.421 0.083
C3H4O Cyclopropanone rCO 1.191 1.274 0.083
CHCl3 Chloroform rCCl 1.762 1.680 -0.082
ClF3 Chlorine trifluoride rFCl 1.597 1.676 0.080
ClF3 Chlorine trifluoride rFCl 1.597 1.676 0.080
He2+ helium dimer cation rHeHe 1.081 1.159 0.078
N2O4 Dinitrogen tetroxide rNN 1.782 1.860 0.078
Si2 Silicon diatomic rSiSi 2.246 2.169 -0.077
NO+ nitric oxide cation rNO 1.066 1.141 0.076
Li2 Lithium diatomic rLiLi 2.673 2.748 0.075
SiC silicon monocarbide rCSi 1.722 1.648 -0.074
C2 Carbon diatomic rCC 1.243 1.315 0.073
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.420 -0.073
C3H4O Cyclopropanone rCH 1.086 1.014 -0.072
HOCO+ Hydrocarboxyl cation rCO 1.140 1.212 0.072
BrCl Bromine monochloride rClBr 2.136 2.208 0.071
C2H Ethynyl radical rCC 1.217 1.286 0.070
PBr3 Phosphorus tribromide rPBr 2.220 2.290 0.069
CH2BrF Methane, bromofluoro- rCBr 1.915 1.984 0.069
NCl nitrogen monochloride rNCl 1.611 1.679 0.068
BrNO Nitrosyl bromide rNBr 2.140 2.206 0.066
C4H10O Ethoxy ethane rCO 1.411 1.477 0.066
BrF3 Bromine trifluoride rFBr 1.721 1.786 0.065
PF5 Phosphorus pentafluoride rFP 1.577 1.640 0.063
BrF5 bromine pentafluoride rFBr 1.689 1.752 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.759 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.759 0.063
BH3NH3 borane ammonia rHN 1.010 0.948 -0.063
PF+ phosphorus monofluoride cation rFP 1.500 1.562 0.062
ClOOCl Dichlorine dioxide rOO 1.426 1.364 -0.062
Br2 Bromine diatomic rBrBr 2.281 2.342 0.061
H2S2 Disulfane rSS 2.056 2.117 0.061
SiC silicon monocarbide rCSi 1.722 1.783 0.061
PCl5 Phosphorus pentachloride rPCl 2.124 2.185 0.060
C2Cl4 Tetrachloroethylene rCC 1.354 1.414 0.060
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.060
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.060
FNO Nitrosyl fluoride rNF 1.512 1.453 -0.059
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.840 0.059
PCl3 Phosphorus trichloride rPCl 2.043 1.984 -0.059
CF3Br Bromotrifluoromethane rCBr 1.923 1.982 0.059
BHCl2 Borane, dichloro- rBH 1.130 1.188 0.058
GeCl Germanium monochloride rClGe 2.164 2.222 0.058
ZnS Zinc sulfide rSZn 2.046 2.104 0.058
LiCl- lithium chloride anion rLiCl 2.180 2.122 -0.058
GaAs Gallium arsenide rGaAs 2.530 2.587 0.057
CO Carbon monoxide rCO 1.128 1.185 0.057
FNO2 Nitryl fluoride rNF 1.467 1.524 0.057
Se2 Selenium diatomic rSeSe 2.166 2.223 0.057
Se2 Selenium diatomic rSeSe 2.166 2.223 0.057
Ne2+ Neon dimer cation rNeNe 1.765 1.821 0.056
MgCl magnesium monochloride rMgCl 2.199 2.255 0.056
BrF Bromine monofluoride rFBr 1.759 1.815 0.056
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.086 0.056
ClFO3 Perchloryl fluoride rClO 1.400 1.456 0.056
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.526 -0.054
SeS Selenium monosulfide rSSe 2.037 2.090 0.054
BrCN Cyanogen bromide rCBr 1.789 1.842 0.053
CHFClBr fluorochlorobromomethane rCBr 1.928 1.981 0.053
SiF+ silicon monofluoride cation rFSi 1.527 1.579 0.053
CBrCl3 Methane, bromotrichloro- rCBr 1.944 1.996 0.052
C4H6 Methylenecyclopropane rCH 1.088 1.036 -0.052
BrO Bromine monoxide rOBr 1.718 1.769 0.052
GaCl Gallium monochloride rClGa 2.202 2.253 0.051
SF6 Sulfur Hexafluoride rSF 1.561 1.612 0.051
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
S2Cl2 Disulfur dichloride rSCl 2.057 2.107 0.050
190 molecules.