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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 MP2/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.458 1.926
H2SO4 Sulfuric acid rOH 0.970 2.876 1.906
C4H8S Thiophene, tetrahydro- rCC 1.532 3.289 1.757
Be2 Beryllium diatomic rBeBe 2.460 3.929 1.469
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.498 1.383
Mg2 Magnesium diatomic rMgMg 3.891 2.567 -1.324
Mg2 Magnesium diatomic rMgMg 3.891 2.567 -1.324
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.424 1.307
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.424 1.307
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.852 1.028
H2ONH3 Water Ammonia Dimer rNH 2.983 1.991 -0.992
FO2 Dioxygen monofluoride rFO 1.649 2.598 0.949
H2ONH3 Water Ammonia Dimer rNH 2.983 2.066 -0.917
HO2 Hydroperoxy radical rOH 0.971 1.838 0.867
VO Vanadium monoxide rVO 1.589 0.726 -0.864
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.619 0.795
CH3CH2SH ethanethiol rCH 1.095 1.825 0.730
CH3CH2SH ethanethiol rCH 1.095 1.825 0.730
CH3CH2SH ethanethiol rCH 1.095 1.824 0.729
CH3CH2SH ethanethiol rCH 1.095 1.822 0.727
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.168 0.722
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.168 0.722
C4H8S Thiophene, tetrahydro- rCH 1.117 1.831 0.714
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.169 0.677
Na2Cl2 Disodium dichloride rNaCl 2.584 3.259 0.675
Be2 Beryllium diatomic rBeBe 2.460 1.792 -0.668
ONNO NO dimer rNN 2.236 1.588 -0.648
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
Ne2 Neon dimer rNeNe 3.100 2.593 -0.507
Li2 Lithium diatomic rLiLi 2.673 3.159 0.486
Be2 Beryllium diatomic rBeBe 2.460 2.017 -0.443
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.531 0.440
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.093 -0.429
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
C4H6O2 2,3-Butanedione rCH 1.114 1.536 0.422
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.468 0.420
Ar2 Argon dimer rArAr 3.758 4.178 0.420
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.522 0.409
AsH3 Arsine rHAs 1.511 1.916 0.405
AsH3 Arsine rHAs 1.511 1.916 0.405
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.093 -0.403
NH3NH3 Ammonia Dimer rCC 1.394 1.006 -0.388
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.498 0.387
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
C4H6O2 2,3-Butanedione rCH 1.114 1.492 0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
NH3NH3 Ammonia Dimer rCC 1.394 1.017 -0.377
NH3NH3 Ammonia Dimer rCC 1.394 1.017 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
HO2 Hydroperoxy radical rOO 1.331 0.983 -0.347
C4H8S Thiophene, tetrahydro- rCS 1.835 2.162 0.327
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
C4H8O2 1,3-Dioxane rCH 1.095 1.408 0.313
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
C4H8O2 Ethyl acetate rCO 1.203 1.505 0.302
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
CH3CH2SH ethanethiol rCC 1.528 1.825 0.297
CH3CH2SH ethanethiol rCC 1.528 1.825 0.297
CH3CH2SH ethanethiol rCC 1.528 1.824 0.296
ZnS Zinc sulfide rSZn 2.046 2.341 0.295
CH3CH2SH ethanethiol rCC 1.528 1.822 0.294
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.515 -0.281
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.517 -0.279
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.517 -0.279
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.519 -0.277
Al2 Aluminum diatomic rAlAl 2.701 2.966 0.265
SiP Silicon monophosphide rSiP 2.078 1.813 -0.265
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.275 0.235
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.265 0.225
Al2 Aluminum diatomic rAlAl 2.701 2.479 -0.222
B2 Boron diatomic rBB 1.590 1.378 -0.212
C2H6O2S Dimethyl sulfone rCS 1.777 1.573 -0.204
C2H6O2S Dimethyl sulfone rCS 1.777 1.573 -0.204
CP Carbon monophosphide rCP 1.562 1.764 0.202
B2 Boron diatomic rBB 1.590 1.389 -0.201
C2H6O2S Dimethyl sulfone rSO 1.431 1.631 0.200
C2H6O2S Dimethyl sulfone rSO 1.431 1.631 0.200
Al2 Aluminum diatomic rAlAl 2.701 2.509 -0.192
Cu2 Copper dimer rCuCu 2.220 2.029 -0.191
Al2 Aluminum diatomic rAlAl 2.701 2.892 0.191
Si2 Silicon diatomic rSiSi 2.246 2.067 -0.179
C4H4N2O2 Uracil rHN 0.836 1.012 0.176
K2 Potassium dimer rKK 3.905 4.080 0.175
Si2 Silicon diatomic rSiSi 2.246 2.073 -0.173
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
K2 Potassium dimer rKK 3.905 4.066 0.161
ClF3 Chlorine trifluoride rFCl 1.597 1.756 0.159
ClF3 Chlorine trifluoride rFCl 1.597 1.756 0.159
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.081 -0.159
B2Cl4 Diboron tetrachloride rBB 1.702 1.549 -0.153
FO Oxygen monofluoride rFO 1.354 1.506 0.152
FO Oxygen monofluoride rFO 1.354 1.506 0.152
NO3 Nitrogen trioxide rNO 1.238 1.389 0.151
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
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
VO Vanadium monoxide rVO 1.589 1.441 -0.148
AlN Aluminum nitride rNAl 1.786 1.641 -0.146
B2 Boron diatomic rBB 1.590 1.445 -0.145
O2+ diatomic oxygen cation rOO 1.116 1.260 0.144
HOCO+ Hydrocarboxyl cation rCO 1.209 1.352 0.144
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 1.686 -0.138
C4H4N2O2 Uracil rHN 0.877 1.015 0.138
BH3NH3 borane ammonia rHB 1.206 1.068 -0.137
Cu2 Copper dimer rCuCu 2.220 2.086 -0.133
CH3CH2O Ethoxy radical rCC 1.521 1.392 -0.129
CaCl calcium monochloride rClCa 2.437 2.566 0.129
CH3CH2O Ethoxy radical rCC 1.521 1.393 -0.128
C4H4N2O2 Uracil rHC 0.957 1.085 0.128
CaH Calcium monohydride rHCa 2.003 2.130 0.128
CaH Calcium monohydride rHCa 2.003 2.130 0.128
CaH Calcium monohydride rHCa 2.003 2.130 0.128
ClOOCl Dichlorine dioxide rOCl 1.704 1.577 -0.127
LiK Lithium Potassium rLiK 3.270 3.393 0.123
CaCl calcium monochloride rClCa 2.437 2.559 0.122
CaCl calcium monochloride rClCa 2.437 2.559 0.122
PF3 Phosphorus trifluoride rFP 1.561 1.677 0.116
PF3 Phosphorus trifluoride rFP 1.561 1.677 0.116
AlN Aluminum nitride rNAl 1.786 1.672 -0.114
Ne2 Neon dimer rNeNe 3.100 2.986 -0.114
CF3 Trifluoromethyl radical rCF 1.318 1.430 0.112
Al2 Aluminum diatomic rAlAl 2.701 2.591 -0.110
BC boron monocarbide rBC 1.491 1.382 -0.109
Li2 Lithium diatomic rLiLi 2.673 2.782 0.109
Li2 Lithium diatomic rLiLi 2.673 2.782 0.109
C2F4 Tetrafluoroethylene rCF 1.319 1.425 0.106
ScF Scandium monofluoride rFSc 1.788 1.892 0.105
NF3 Nitrogen trifluoride rNF 1.365 1.469 0.104
NF3 Nitrogen trifluoride rNF 1.365 1.469 0.104
C12H8 biphenylene rCC 1.524 1.421 -0.103
Na2 Sodium diatomic rNaNa 3.079 3.181 0.102
CaOH Calcium monohydroxide rOCa 1.976 2.078 0.102
NaLi lithium sodium rLiNa 2.889 2.988 0.099
NaLi lithium sodium rLiNa 2.889 2.988 0.099
CuF Copper monofluoride rCuF 1.745 1.646 -0.099
CaOH Calcium monohydroxide rOCa 1.976 2.075 0.099
C2H3N3 1H-1,2,4-Triazole rNN 1.380 1.282 -0.098
BH3NH3 borane ammonia rBN 1.645 1.549 -0.096
NO+ nitric oxide cation rNO 1.066 1.161 0.095
CuF Copper monofluoride rCuF 1.745 1.650 -0.095
CuF Copper monofluoride rCuF 1.745 1.650 -0.095
B2 Boron diatomic rBB 1.590 1.499 -0.091
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.419 0.091
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.419 0.091
Na2 Sodium diatomic rNaNa 3.079 3.169 0.091
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 1.733 -0.091
NaLi lithium sodium rLiNa 2.889 2.978 0.089
F2+ flourine diatomic cation rFF 1.322 1.411 0.089
LiK Lithium Potassium rLiK 3.270 3.356 0.086
Li2 Lithium diatomic rLiLi 2.673 2.759 0.086
S8 Octasulfur rSS 2.059 1.973 -0.086
ClFO3 Perchloryl fluoride rFCl 1.598 1.684 0.086
C3H4O Cyclopropanone rCO 1.191 1.276 0.085
C3H4O Cyclopropanone rCO 1.191 1.276 0.085
ClFO3 Perchloryl fluoride rFCl 1.598 1.682 0.084
ClFO3 Perchloryl fluoride rFCl 1.598 1.682 0.084
KCl Potassium Chloride rKCl 2.667 2.750 0.083
KCl Potassium Chloride rKCl 2.667 2.750 0.083
CHCl3 Chloroform rCCl 1.762 1.680 -0.082
C3H3N3 1,3,5-Triazine rCN 1.338 1.420 0.082
SiP Silicon monophosphide rSiP 2.078 1.996 -0.082
C2 Carbon diatomic rCC 1.243 1.323 0.080
C2 Carbon diatomic rCC 1.243 1.323 0.080
C2 Carbon diatomic rCC 1.243 1.322 0.080
PS phosphorus sulfide rPS 1.900 1.821 -0.079
PS phosphorus sulfide rPS 1.900 1.821 -0.079
He2+ helium dimer cation rHeHe 1.081 1.159 0.078
O2 Oxygen diatomic rOO 1.208 1.285 0.078
CaF Calcium monofluoride rFCa 1.967 2.044 0.077
CuH Copper monohydride rHCu 1.463 1.386 -0.076
CuH Copper monohydride rHCu 1.463 1.386 -0.076
CF3CN Acetonitrile, trifluoro- rCN 1.154 1.229 0.076
CF3CN Acetonitrile, trifluoro- rCN 1.154 1.229 0.076
SeO Selenium monoxide rSeO 1.639 1.715 0.076
CHCCH2CH3 1-Butyne rCC 1.457 1.532 0.075
KH Potassium hydride rHK 2.243 2.318 0.075
ClNO2 Nitryl chloride rNCl 1.840 1.915 0.075
ClNO2 Nitryl chloride rNCl 1.840 1.915 0.075
ONNO NO dimer rNN 2.236 2.161 -0.075
C12H8 biphenylene rCC 1.432 1.507 0.075
KCl Potassium Chloride rKCl 2.667 2.741 0.074
KH Potassium hydride rHK 2.243 2.316 0.073
N2O3 Dinitrogen trioxide rNN 1.864 1.937 0.073
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
BC boron monocarbide rBC 1.491 1.419 -0.072
SO Sulfur monoxide rSO 1.481 1.553 0.072
SO Sulfur monoxide rSO 1.481 1.553 0.072
O2+ diatomic oxygen cation rOO 1.116 1.188 0.072
O2+ diatomic oxygen cation rOO 1.116 1.188 0.072
He2+ helium dimer cation rHeHe 1.081 1.152 0.071
I2 Iodine diatomic rII 2.665 2.736 0.071
BrNO Nitrosyl bromide rNBr 2.140 2.210 0.070
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.423 -0.070
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.423 -0.070
ClNO2 Nitryl chloride rNCl 1.840 1.909 0.069
HOCO+ Hydrocarboxyl cation rCO 1.140 1.209 0.069
LiO lithium oxide rLiO 1.688 1.619 -0.069
LiO lithium oxide rLiO 1.688 1.619 -0.069
P2+ phosphorus dimer cation rPP 1.986 2.055 0.069
AsN Arsenic mononitride rNAs 1.618 1.686 0.067
O2 Oxygen diatomic rOO 1.208 1.275 0.067
PCl3 Phosphorus trichloride rPCl 2.043 1.976 -0.067
PCl3 Phosphorus trichloride rPCl 2.043 1.976 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
AsN Arsenic mononitride rNAs 1.618 1.685 0.066
CuCl Copper monochloride rCuCl 2.051 1.985 -0.066
NS+ nitrogen sulfide cation rNS 1.440 1.505 0.065
BrNO Nitrosyl bromide rNBr 2.140 2.205 0.065
SeO Selenium monoxide rSeO 1.639 1.704 0.064
GaCl3 Gallium trichloride rClGa 2.180 2.116 -0.064
FNO Nitrosyl fluoride rNF 1.512 1.448 -0.064
FNO Nitrosyl fluoride rNF 1.512 1.448 -0.064
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.516 -0.064
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.516 -0.064
Se2 Selenium diatomic rSeSe 2.166 2.229 0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
BH3NH3 borane ammonia rHN 1.010 0.948 -0.062
CuH Copper monohydride rHCu 1.463 1.401 -0.062
NS Mononitrogen monosulfide rNS 1.497 1.436 -0.061
IBr Iodine monobromide rBrI 2.469 2.529 0.060
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.340 -0.060
CuO Copper Monoxide rCuO 1.724 1.665 -0.060
CuO Copper Monoxide rCuO 1.724 1.665 -0.060
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.060
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.060
C4H10O Ethoxy ethane rCO 1.411 1.470 0.059
C4H10O Ethoxy ethane rCO 1.411 1.470 0.059
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.341 -0.059
ClNO Nitrosyl chloride rNCl 1.975 2.033 0.058
SO+ sulfur monoxide cation rOS 1.424 1.482 0.058
CH3CHNOH Acetaldoxime rCC 1.550 1.493 -0.057
CN Cyano radical rCN 1.172 1.115 -0.057
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
CO Carbon monoxide rCO 1.128 1.183 0.055
BHCl2 Borane, dichloro- rBH 1.130 1.185 0.055
BHCl2 Borane, dichloro- rBH 1.130 1.185 0.055
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
SO2F2 Sulfuryl fluoride rFS 1.530 1.585 0.055
O2 Oxygen diatomic rOO 1.208 1.262 0.055
BrF5 bromine pentafluoride rFBr 1.689 1.744 0.055
BrF5 bromine pentafluoride rFBr 1.689 1.744 0.055
ClOOCl Dichlorine dioxide rOO 1.426 1.371 -0.055
Se2 Selenium diatomic rSeSe 2.166 2.220 0.054
BrCN Cyanogen bromide rCBr 1.789 1.843 0.054
KBr Potassium Bromide rKBr 2.821 2.875 0.054
KBr Potassium Bromide rKBr 2.821 2.875 0.054
GeF Germanium monofluoride rFGe 1.745 1.799 0.054
HClO4 perchloric acid rOCl 1.641 1.694 0.053
C5H10 2-Pentene, (E)- rCC 1.576 1.523 -0.053
SO+ sulfur monoxide cation rOS 1.424 1.477 0.053
CuCl Copper monochloride rCuCl 2.051 1.999 -0.053
SO Sulfur monoxide rOS 1.500 1.553 0.053
SO Sulfur monoxide rOS 1.500 1.553 0.053
C2H3N3 1H-1,2,4-Triazole rCN 1.377 1.325 -0.052
C4H6 Methylenecyclopropane rCH 1.088 1.036 -0.052
C4H6 Methylenecyclopropane rCH 1.088 1.036 -0.052
HCF Fluoromethylene rCH 1.138 1.086 -0.052
Li2O dilithium oxide rLiO 1.606 1.658 0.052
C2Cl4 Tetrachloroethylene rCC 1.354 1.406 0.052
Li2O dilithium oxide rLiO 1.606 1.658 0.052
C3H5 Allyl radical rCC 1.428 1.376 -0.052
C4N2 2-Butynedinitrile rCN 1.140 1.192 0.052
C2H6O2S Dimethyl sulfone rCH 1.091 1.040 -0.051
C2H6O2S Dimethyl sulfone rCH 1.091 1.040 -0.051
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.030 -0.051
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.030 -0.051
ICl Iodine monochloride rClI 2.321 2.372 0.051
C5H10 2-Pentene, (E)- rCC 1.576 1.525 -0.051
BrF5 bromine pentafluoride rFBr 1.689 1.740 0.051
NCl nitrogen monochloride rNCl 1.611 1.661 0.051
GaCl3 Gallium trichloride rClGa 2.180 2.130 -0.051
Ne2+ Neon dimer cation rNeNe 1.765 1.714 -0.051
As2 Arsenic diatomic rAsAs 2.103 2.153 0.051
C4H6 Methylenecyclopropane rCH 1.090 1.040 -0.050
C4H6 Methylenecyclopropane rCH 1.090 1.040 -0.050
AlO Aluminum monoxide rAlO 1.618 1.668 0.050
LiCl- lithium chloride anion rLiCl 2.180 2.130 -0.050
307 molecules.