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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 B97D3/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.320 -107.180
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.488 1.956
H2SO4 Sulfuric acid rOH 0.970 2.890 1.920
C4H8S Thiophene, tetrahydro- rCC 1.532 3.321 1.789
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.521 1.406
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.441 1.324
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 1.845 0.750
CH3CH2SH ethanethiol rCH 1.095 1.841 0.746
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.188 0.742
C4H8S Thiophene, tetrahydro- rCH 1.117 1.850 0.733
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.188 0.696
Na2Cl2 Disodium dichloride rNaCl 2.584 3.260 0.676
ONNO NO dimer rNN 2.236 1.613 -0.623
C3H6O 2-Propen-1-ol rOH 0.960 1.506 0.546
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
ONNO NO dimer rNN 2.236 1.752 -0.484
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.545 0.454
C4H6O2 2,3-Butanedione rCH 1.114 1.566 0.452
C4H6O2 2,3-Butanedione rCH 1.114 1.562 0.448
CH3CH2SH ethanethiol rCH 1.089 1.532 0.443
CH3CH2SH ethanethiol rCH 1.089 1.531 0.442
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.098 -0.442
CH3CH2SH ethanethiol rCH 1.092 1.532 0.440
CH3CH2SH ethanethiol rCH 1.092 1.531 0.439
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.528 0.436
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.477 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.099 -0.423
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.536 0.423
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.534 0.421
AsH3 Arsine rHAs 1.511 1.917 0.406
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.099 -0.397
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.506 0.395
C4H6O2 2,3-Butanedione rCH 1.114 1.497 0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.394 1.017 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
C4H8S Thiophene, tetrahydro- rCS 1.835 2.172 0.337
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.665 0.325
C3H3NO Oxazole rCH 1.075 1.397 0.322
CH3CH2SH ethanethiol rCC 1.528 1.845 0.317
C4H8O2 Ethyl acetate rCO 1.203 1.519 0.316
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.403 0.316
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
CH3CH2SH ethanethiol rCC 1.528 1.841 0.313
C4H8O2 1,3-Dioxane rCH 1.095 1.406 0.311
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
ONNO NO dimer rNN 2.236 1.932 -0.304
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.521 0.296
C4H8O2 Ethyl acetate rCO 1.203 1.495 0.292
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
CH3CH2SH ethanethiol rCS 1.820 1.531 -0.289
CH3CH2SH ethanethiol rCS 1.820 1.532 -0.288
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.527 -0.269
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.529 -0.267
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.300 0.260
ZnS Zinc sulfide rSZn 2.046 2.290 0.244
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
K2 Potassium dimer rKK 3.905 4.086 0.181
C4H4N2O2 Uracil rHN 0.836 1.013 0.177
SiP Silicon monophosphide rSiP 2.078 1.905 -0.172
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.635 -0.169
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.635 -0.169
C2 Carbon diatomic rCC 1.243 1.408 0.166
CaCl calcium monochloride rClCa 2.437 2.597 0.160
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
CaH Calcium monohydride rHCa 2.003 2.161 0.159
B2Cl4 Diboron tetrachloride rBB 1.702 1.543 -0.159
AlP Aluminum monophosphide rAlP 2.400 2.242 -0.158
AlP Aluminum monophosphide rAlP 2.400 2.242 -0.158
AlP Aluminum monophosphide rAlP 2.400 2.242 -0.158
C4H4N2O2 Uracil rHC 0.931 1.085 0.154
GaAs Gallium arsenide rGaAs 2.530 2.381 -0.149
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
ClF3 Chlorine trifluoride rFCl 1.597 1.745 0.148
ClF3 Chlorine trifluoride rFCl 1.597 1.745 0.148
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.096 -0.144
C4H4N2O2 Uracil rHN 0.877 1.017 0.140
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
BH3NH3 borane ammonia rHB 1.206 1.068 -0.137
CH3CH2O Ethoxy radical rCC 1.521 1.384 -0.137
HOCO+ Hydrocarboxyl cation rCO 1.209 1.342 0.133
C4H4N2O2 Uracil rHC 0.957 1.089 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
Cu2 Copper dimer rCuCu 2.220 2.089 -0.130
ClOOCl Dichlorine dioxide rOCl 1.704 1.575 -0.130
B2F4 Diboron tetrafluoride rBF 1.317 1.442 0.125
AlN Aluminum nitride rNAl 1.786 1.909 0.123
PF3 Phosphorus trifluoride rFP 1.561 1.683 0.122
C5H8O Cyclopentanone rCH 1.095 1.214 0.119
LiK Lithium Potassium rLiK 3.270 3.384 0.114
Ne2 Neon dimer rNeNe 3.100 2.986 -0.114
CF3 Trifluoromethyl radical rCF 1.318 1.431 0.113
NF3 Nitrogen trifluoride rNF 1.365 1.477 0.113
CaOH Calcium monohydroxide rOCa 1.976 2.088 0.112
Al2 Aluminum diatomic rAlAl 2.701 2.591 -0.110
NO3 Nitrogen trioxide rNO 1.238 1.346 0.109
C2F4 Tetrafluoroethylene rCF 1.319 1.425 0.106
NO3 Nitrogen trioxide rNO 1.238 1.343 0.105
NaLi lithium sodium rLiNa 2.889 2.992 0.103
Na2 Sodium diatomic rNaNa 3.079 3.180 0.101
ClNO2 Nitryl chloride rNCl 1.840 1.940 0.100
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.428 0.100
ClFO3 Perchloryl fluoride rFCl 1.598 1.695 0.097
ScF Scandium monofluoride rFSc 1.788 1.885 0.097
BH3NH3 borane ammonia rBN 1.645 1.551 -0.094
C3H3NO Oxazole rCN 1.395 1.303 -0.093
BN boron nitride rBN 1.325 1.417 0.092
B2 Boron diatomic rBB 1.590 1.499 -0.091
Li2 Lithium diatomic rLiLi 2.673 2.762 0.089
C12H8 biphenylene rCC 1.524 1.436 -0.088
KCl Potassium Chloride rKCl 2.667 2.753 0.086
CHCCH2CH3 1-Butyne rCC 1.457 1.543 0.086
C12H8 biphenylene rCC 1.432 1.516 0.084
C3H4O Cyclopropanone rCO 1.191 1.275 0.084
S8 Octasulfur rSS 2.059 1.975 -0.084
C3H3N3 1,3,5-Triazine rCN 1.338 1.422 0.084
BC boron monocarbide rBC 1.491 1.410 -0.082
CHCl3 Chloroform rCCl 1.762 1.680 -0.082
He2+ helium dimer cation rHeHe 1.081 1.159 0.078
C2 Carbon diatomic rCC 1.243 1.320 0.078
C2H Ethynyl radical rCC 1.217 1.294 0.078
CuO Copper Monoxide rCuO 1.724 1.648 -0.076
NO+ nitric oxide cation rNO 1.066 1.141 0.076
HOCO+ Hydrocarboxyl cation rCO 1.140 1.215 0.075
Si2 Silicon diatomic rSiSi 2.246 2.172 -0.074
N2O4 Dinitrogen tetroxide rNN 1.782 1.856 0.074
SiC silicon monocarbide rCSi 1.722 1.649 -0.073
C3H4O Cyclopropanone rCH 1.086 1.014 -0.072
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.422 -0.071
CH2BrF Methane, bromofluoro- rCBr 1.915 1.985 0.070
ClF3 Chlorine trifluoride rFCl 1.597 1.666 0.069
ClF3 Chlorine trifluoride rFCl 1.597 1.666 0.069
C4H10O Ethoxy ethane rCO 1.411 1.477 0.066
CO Carbon monoxide rCO 1.128 1.193 0.065
NCl nitrogen monochloride rNCl 1.611 1.675 0.064
BrCl Bromine monochloride rClBr 2.136 2.200 0.064
PF+ phosphorus monofluoride cation rFP 1.500 1.564 0.063
BHCl2 Borane, dichloro- rBH 1.130 1.193 0.063
BH3NH3 borane ammonia rHN 1.010 0.947 -0.063
BrF5 bromine pentafluoride rFBr 1.689 1.751 0.062
KH Potassium hydride rHK 2.243 2.304 0.061
C2Cl4 Tetrachloroethylene rCC 1.354 1.415 0.061
CuF Copper monofluoride rCuF 1.745 1.684 -0.061
FNO Nitrosyl fluoride rNF 1.512 1.451 -0.061
SiC silicon monocarbide rCSi 1.722 1.783 0.061
ClFO3 Perchloryl fluoride rClO 1.400 1.460 0.060
ClOOCl Dichlorine dioxide rOO 1.426 1.366 -0.060
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.840 0.059
BrF3 Bromine trifluoride rFBr 1.721 1.780 0.059
PCl3 Phosphorus trichloride rPCl 2.043 1.986 -0.057
PF5 Phosphorus pentafluoride rFP 1.577 1.634 0.057
CF3Br Bromotrifluoromethane rCBr 1.923 1.979 0.056
LiS Lithium monosulfide rLiS 2.150 2.205 0.056
MgCl magnesium monochloride rMgCl 2.199 2.255 0.056
GeCl Germanium monochloride rClGe 2.164 2.219 0.055
LiCl lithium chloride rLiCl 2.021 2.076 0.055
Br2 Bromine diatomic rBrBr 2.281 2.335 0.054
BrCN Cyanogen bromide rCBr 1.789 1.842 0.053
PCl5 Phosphorus pentachloride rPCl 2.124 2.177 0.053
SiF+ silicon monofluoride cation rFSi 1.527 1.579 0.052
MgH magnesium monohydride rMgH 1.730 1.782 0.052
CHFClBr fluorochlorobromomethane rCBr 1.928 1.980 0.052
CF3CN Acetonitrile, trifluoro- rCN 1.154 1.205 0.052
KBr Potassium Bromide rKBr 2.821 2.872 0.052
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.081 0.051
P2+ phosphorus dimer cation rPP 1.986 2.037 0.051
HCO Formyl radical rCH 1.080 1.131 0.051
C4H6 Methylenecyclopropane rCH 1.088 1.037 -0.051
CHF2Cl difluorochloromethane rCCl 1.747 1.798 0.051
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.530 -0.050
184 molecules.