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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/6-31+G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
H2ONH3 Water Ammonia Dimer rNH 2.983 2.052 -0.931
C4H4N2O2 Uracil rNH 0.836 1.011 0.175
C4H4N2O2 Uracil rCH 0.931 1.081 0.150
C4H4N2O2 Uracil rNH 0.877 1.015 0.138
C4H4N2O2 Uracil rCH 0.957 1.085 0.128
C2H6O2S Dimethyl sulfone rSO 1.431 1.640 0.209
C2H6O2S Dimethyl sulfone rCS 1.777 1.578 -0.199
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.674 0.310
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.481 1.949
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.518 1.403
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.183 0.691
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.477 0.429
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.436 1.319
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.183 0.737
C4H8S Thiophene, tetrahydro- rCC 1.532 3.311 1.779
C4H8S Thiophene, tetrahydro- rCH 1.117 1.844 0.727
C4H8S Thiophene, tetrahydro- rCS 1.835 2.167 0.332
C2F4 Tetrafluoroethylene rCF 1.319 1.426 0.107
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.429 0.101
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.665 0.325
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.526 -0.278
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.528 -0.276
CaO Calcium monoxide rOCa 1.822 2.049 0.227
CF3 Trifluoromethyl radical rCF 1.318 1.431 0.113
HOCO+ Hydrocarboxyl cation rCO 1.209 1.340 0.132
HNCS Isothiocyanic acid rCN 1.207 1.577 0.370
HNCS Isothiocyanic acid rCS 1.567 1.212 -0.354
CH3SO2NH2 methanesulfonamide rCN 1.207 1.700 0.493
H2SO4 Sulfuric acid rOH 0.970 2.889 1.919
NF3 Nitrogen trifluoride rNF 1.365 1.472 0.107
PF3 Phosphorus trifluoride rFP 1.561 1.684 0.123
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
CaBr Calcium monobromide rCaBr 2.594 2.709 0.116
LiK Lithium Potassium rLiK 3.270 3.388 0.118
NO3 Nitrogen trioxide rNO 1.238 1.352 0.114
GaP Gallium monophosphide rPGa 2.450 2.201 -0.249
CaOH Calcium monohydroxide rOCa 1.976 2.110 0.134
ArH+ Argon hydride cation rArH 1.292 1.441 0.149
Na2Cl2 Disodium dichloride rNaCl 2.584 3.251 0.667
ClOOCl Dichlorine dioxide rOCl 1.704 1.576 -0.129
Ar2 Argon dimer rArAr 3.758 4.070 0.312
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
B2Cl4 Diboron tetrachloride rBB 1.702 1.545 -0.157
BH3NH3 borane ammonia rBH 1.206 1.068 -0.138
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.284 0.244
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.089 -0.151
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
B2 Boron diatomic rBB 1.590 1.459 -0.131
CaH Calcium monohydride rCaH 2.003 2.115 0.113
CaCl calcium monochloride rClCa 2.437 2.563 0.126
CaS Calcium sulfide rSCa 2.318 2.479 0.162
AlP Aluminum monophosphide rAlP 2.220 2.083 -0.137
K2 Potassium dimer rKK 3.905 4.092 0.186
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
Al2 Aluminum diatomic rAlAl 2.701 2.516 -0.185
ONNO NO dimer rNN 2.236 1.595 -0.642
CaC Calcium monocarbide rCCa 2.302 2.438 0.136
61 molecules.