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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/6-31+G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 2.069 -0.914
C4H4N2O2 Uracil rNH 0.836 1.004 0.168
C4H4N2O2 Uracil rCH 0.931 1.075 0.144
C4H4N2O2 Uracil rNH 0.877 1.008 0.131
C4H4N2O2 Uracil rCH 0.957 1.079 0.122
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.470 0.422
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.421 1.304
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.166 0.720
C2F4 Tetrafluoroethylene rCF 1.319 1.425 0.106
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
C2H4O3 trioxolane124 rCN 1.303 1.414 0.111
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.430 0.102
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
C4H10O Methyl propyl ether rCC 1.530 1.090 -0.440
C4H10O Methyl propyl ether rCH 1.099 1.413 0.314
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 2.157 0.335
CF3 Trifluoromethyl radical rCF 1.318 1.430 0.112
HOCO+ Hydrocarboxyl cation rCO 1.209 1.337 0.129
CH3SO2NH2 methanesulfonamide rCN 1.207 1.671 0.464
KCl Potassium Chloride rKCl 2.667 2.768 0.101
H2SO4 Sulfuric acid rOH 0.970 2.868 1.898
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
AsF5 Arsenic pentafluoride rAsF 1.711 1.924 0.213
AsF5 Arsenic pentafluoride rAsF 1.656 1.832 0.176
CaBr Calcium monobromide rCaBr 2.594 2.727 0.134
NO3 Nitrogen trioxide rNO 1.238 1.379 0.141
GaP Gallium monophosphide rPGa 2.450 2.214 -0.236
CaOH Calcium monohydroxide rOCa 1.976 2.124 0.148
ArH+ Argon hydride cation rArH 1.292 1.441 0.149
Na2Cl2 Disodium dichloride rNaCl 2.584 3.261 0.677
ClOOCl Dichlorine dioxide rOCl 1.704 1.577 -0.128
CP Carbon monophosphide rCP 1.562 1.705 0.143
NaO sodium monoxide rONa 2.052 1.856 -0.195
Ar2 Argon diatomic rArAr 3.758 4.062 0.304
Ar2+ Argon diatomic cation rArAr 2.320 2.509 0.189
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
B2Cl4 Diboron tetrachloride rBB 1.702 1.551 -0.151
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.263 0.223
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.076 -0.164
HSSSH trisulfane rHS 1.344 2.071 0.727
Li2+ lithium diatomic cation rLiLi 3.112 2.966 -0.146
Be2 Beryllium diatomic rBeBe 2.460 2.720 0.260
B2 Boron diatomic rBB 1.590 1.443 -0.147
CaH Calcium monohydride rCaH 2.003 2.108 0.105
CaCl calcium monochloride rClCa 2.437 2.566 0.129
CaS Calcium sulfide rSCa 2.318 2.518 0.200
AlP Aluminum monophosphide rAlP 2.400 2.214 -0.186
AlP Aluminum monophosphide rAlP 2.220 2.065 -0.155
K2 Potassium diatomic rKK 3.905 4.073 0.168
Mg2 Magnesium diatomic rMgMg 3.891 4.200 0.310
Al2 Aluminum diatomic rAlAl 2.701 2.509 -0.193
CaC Calcium monocarbide rCCa 2.302 2.430 0.128
55 molecules.