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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 TPSSh/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.468 1.936
H2SO4 Sulfuric acid rOH 0.970 2.863 1.893
C4H8S Thiophene, tetrahydro- rCC 1.532 3.303 1.771
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.509 1.394
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.429 1.312
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
H2ONH3 Water Ammonia Dimer rNH 2.983 2.060 -0.923
VO Vanadium monoxide rVO 1.589 0.765 -0.824
CH3CH2SH ethanethiol rCH 1.095 1.835 0.740
CH3CH2SH ethanethiol rCH 1.095 1.834 0.739
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.174 0.728
C4H8S Thiophene, tetrahydro- rCH 1.117 1.838 0.721
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.175 0.683
Na2Cl2 Disodium dichloride rNaCl 2.584 3.240 0.656
ONNO NO dimer rNN 2.236 1.595 -0.641
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 3.149 0.476
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.538 0.447
C4H6O2 2,3-Butanedione rCH 1.114 1.552 0.438
C4H6O2 2,3-Butanedione rCH 1.114 1.552 0.438
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.474 0.426
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.528 0.415
AsH3 Arsine rHAs 1.511 1.916 0.405
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.005 -0.389
NH3NH3 Ammonia Dimer rCC 1.394 1.008 -0.386
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.495 0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
C4H6O2 2,3-Butanedione rCH 1.114 1.489 0.375
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.413 0.326
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.665 0.325
C4H8S Thiophene, tetrahydro- rCS 1.835 2.159 0.324
C3H3NO Oxazole rCH 1.075 1.389 0.314
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.674 0.310
CH3CH2SH ethanethiol rCC 1.528 1.835 0.307
C4H8O2 1,3-Dioxane rCH 1.095 1.402 0.307
CH3CH2SH ethanethiol rCC 1.528 1.834 0.306
C4H8O2 Ethyl acetate rCO 1.203 1.507 0.304
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
Ar2 Argon dimer rArAr 3.758 4.055 0.297
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.520 0.295
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.526 -0.278
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.519 -0.277
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.528 -0.276
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.520 -0.276
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.285 0.245
Al2 Aluminum diatomic rAlAl 2.701 2.909 0.208
C2H6O2S Dimethyl sulfone rSO 1.431 1.634 0.203
C2H6O2S Dimethyl sulfone rCS 1.777 1.574 -0.203
Si2 Silicon diatomic rSiSi 2.246 2.056 -0.190
Al2 Aluminum diatomic rAlAl 2.701 2.515 -0.186
C4H4N2O2 Uracil rHN 0.836 1.007 0.171
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
B2Cl4 Diboron tetrachloride rBB 1.702 1.546 -0.156
ClF3 Chlorine trifluoride rFCl 1.597 1.752 0.155
ClF3 Chlorine trifluoride rFCl 1.597 1.752 0.155
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.090 -0.150
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
C4H4N2O2 Uracil rHC 0.931 1.078 0.147
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
CH3CH2O Ethoxy radical rCC 1.521 1.383 -0.138
BH3NH3 borane ammonia rHB 1.206 1.068 -0.138
C4H4N2O2 Uracil rHN 0.877 1.011 0.134
B2 Boron diatomic rBB 1.590 1.459 -0.131
B2 Boron diatomic rBB 1.590 1.459 -0.131
HOCO+ Hydrocarboxyl cation rCO 1.209 1.339 0.131
ClOOCl Dichlorine dioxide rOCl 1.704 1.574 -0.131
C4H4N2O2 Uracil rHC 0.957 1.083 0.126
PF3 Phosphorus trifluoride rFP 1.561 1.677 0.116
C5H8O Cyclopentanone rCH 1.095 1.208 0.113
CF3 Trifluoromethyl radical rCF 1.318 1.431 0.113
NO3 Nitrogen trioxide rNO 1.238 1.350 0.112
Ne2 Neon dimer rNeNe 3.100 2.993 -0.107
C2F4 Tetrafluoroethylene rCF 1.319 1.426 0.107
NF3 Nitrogen trifluoride rNF 1.365 1.469 0.104
C3H3NO Oxazole rCN 1.395 1.292 -0.104
Ne2+ Neon dimer cation rNeNe 1.765 1.866 0.101
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.428 0.100
C2H3N3 1H-1,2,4-Triazole rNN 1.380 1.281 -0.099
B2 Boron diatomic rBB 1.590 1.495 -0.095
Na2 Sodium diatomic rNaNa 3.079 3.173 0.094
BH3NH3 borane ammonia rBN 1.645 1.551 -0.094
BC boron monocarbide rBC 1.491 1.400 -0.091
Si2 Silicon diatomic rSiSi 2.246 2.155 -0.091
NO3 Nitrogen trioxide rNO 1.238 1.328 0.090
NaLi lithium sodium rLiNa 2.889 2.979 0.090
AlN Aluminum nitride rNAl 1.786 1.699 -0.088
S8 Octasulfur rSS 2.059 1.973 -0.086
C3H3N3 1,3,5-Triazine rCN 1.338 1.419 0.081
C3H4O Cyclopropanone rCO 1.191 1.272 0.081
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
CHCCH2CH3 1-Butyne rCC 1.457 1.537 0.080
NO+ nitric oxide cation rNO 1.066 1.141 0.076
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.417 -0.075
ClFO3 Perchloryl fluoride rFCl 1.598 1.673 0.075
He2+ helium dimer cation rHeHe 1.081 1.155 0.074
LiCl- lithium chloride anion rLiCl 2.180 2.107 -0.073
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
FNO Nitrosyl fluoride rNF 1.512 1.442 -0.070
HOCO+ Hydrocarboxyl cation rCO 1.140 1.208 0.068
ClNO2 Nitryl chloride rNCl 1.840 1.908 0.068
C2 Carbon diatomic rCC 1.243 1.308 0.065
C2 Carbon diatomic rCC 1.243 1.308 0.065
PCl3 Phosphorus trichloride rPCl 2.043 1.978 -0.065
BH3NH3 borane ammonia rHN 1.010 0.947 -0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.518 -0.062
Li2 Lithium diatomic rLiLi 2.673 2.735 0.062
C4H10O Ethoxy ethane rCO 1.411 1.470 0.059
ClOOCl Dichlorine dioxide rOO 1.426 1.370 -0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.344 -0.056
ClF3 Chlorine trifluoride rFCl 1.697 1.752 0.055
ClF3 Chlorine trifluoride rFCl 1.697 1.752 0.055
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.085 0.054
BN boron nitride rBN 1.325 1.271 -0.054
C2H3N3 1H-1,2,4-Triazole rCN 1.377 1.324 -0.053
C4H6 Methylenecyclopropane rCH 1.088 1.035 -0.053
BrCN Cyanogen bromide rCBr 1.789 1.841 0.052
BHCl2 Borane, dichloro- rBH 1.130 1.182 0.052
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.029 -0.052
NCl nitrogen monochloride rNCl 1.611 1.662 0.051
C2H6O2S Dimethyl sulfone rCH 1.091 1.040 -0.051
CO Carbon monoxide rCO 1.128 1.179 0.051
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
137 molecules.