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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 MP3=FULL/6-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
H2ONH3 Water Ammonia Dimer rNH 2.983 2.070 -0.913
C4H4N2O2 Uracil rNH 0.836 1.010 0.174
C4H4N2O2 Uracil rCH 0.931 1.081 0.150
C4H4N2O2 Uracil rNH 0.877 1.013 0.136
C4H4N2O2 Uracil rCH 0.957 1.085 0.128
C2H6O2S Dimethyl sulfone rSO 1.431 1.634 0.203
C2H6O2S Dimethyl sulfone rCS 1.777 1.575 -0.202
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.462 1.930
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.501 1.386
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.172 0.680
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.469 0.421
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.420 1.303
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.170 0.724
C4H8S Thiophene, tetrahydro- rCC 1.532 3.294 1.762
C4H8S Thiophene, tetrahydro- rCH 1.117 1.834 0.717
C4H8S Thiophene, tetrahydro- rCS 1.835 2.162 0.327
C2F4 Tetrafluoroethylene rCF 1.319 1.425 0.106
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 1.664 0.324
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.527 -0.277
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.529 -0.275
CaO Calcium monoxide rOCa 1.822 2.188 0.366
CF3 Trifluoromethyl radical rCF 1.318 1.430 0.112
HOCO+ Hydrocarboxyl cation rCO 1.209 1.337 0.129
HNCS Isothiocyanic acid rCN 1.207 1.574 0.367
HNCS Isothiocyanic acid rCS 1.567 1.201 -0.366
CH3SO2NH2 methanesulfonamide rCN 1.207 1.673 0.466
H2SO4 Sulfuric acid rOH 0.970 2.864 1.894
PF3 Phosphorus trifluoride rFP 1.561 1.674 0.113
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
CaBr Calcium monobromide rCaBr 2.594 2.709 0.115
NO3 Nitrogen trioxide rNO 1.238 1.378 0.140
GaP Gallium monophosphide rPGa 2.450 2.226 -0.224
Ne2 Neon dimer rNeNe 3.100 2.986 -0.114
ArH+ Argon hydride cation rArH 1.292 1.441 0.149
Na2Cl2 Disodium dichloride rNaCl 2.584 3.256 0.672
ClOOCl Dichlorine dioxide rOCl 1.704 1.577 -0.127
CP Carbon monophosphide rCP 1.562 1.678 0.116
Ar2 Argon dimer rArAr 3.758 4.178 0.420
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
B2Cl4 Diboron tetrachloride rBB 1.702 1.551 -0.151
BH3NH3 borane ammonia rBH 1.206 1.068 -0.137
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.264 0.224
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.076 -0.164
CrH Chromium hydride rHCr 1.655 1.791 0.136
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
B2 Boron diatomic rBB 1.590 1.442 -0.148
CaH Calcium monohydride rCaH 2.003 2.138 0.136
CaCl calcium monochloride rClCa 2.437 2.559 0.122
CaS Calcium sulfide rSCa 2.318 2.517 0.199
AlP Aluminum monophosphide rAlP 2.220 2.064 -0.156
K2 Potassium dimer rKK 3.905 4.075 0.170
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
Al2 Aluminum diatomic rAlAl 2.701 2.508 -0.193
ONNO NO dimer rNN 2.236 1.566 -0.670
CaC Calcium monocarbide rCCa 2.302 2.408 0.107
61 molecules.