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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 wB97X-D/cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 2.050 -0.933
C4H4N2O2 Uracil rNH 0.836 1.009 0.173
C4H4N2O2 Uracil rCH 0.931 1.080 0.149
C4H4N2O2 Uracil rNH 0.877 1.012 0.135
C4H4N2O2 Uracil rCH 0.957 1.083 0.126
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.470 0.422
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.424 1.307
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.178 0.732
C4H8S Thiophene, tetrahydro- rCC 1.532 3.299 1.767
C4H8S Thiophene, tetrahydro- rCH 1.117 1.836 0.719
C4H8S Thiophene, tetrahydro- rCS 1.835 2.164 0.329
C2F4 Tetrafluoroethylene rCF 1.319 1.426 0.107
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
C3H3NO Isoxazole rCH 1.075 1.424 0.349
C2H4O3 trioxolane124 rCN 1.303 1.410 0.107
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.429 0.101
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.665 0.325
C4H10O Methyl propyl ether rCC 1.530 1.102 -0.428
C4H10O Methyl propyl ether rCH 1.099 1.400 0.301
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.636 -0.168
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.636 -0.168
CF3 Trifluoromethyl radical rCF 1.318 1.431 0.113
HOCO+ Hydrocarboxyl cation rCO 1.209 1.337 0.128
C4H6 1-Methylcyclopropene rCH 1.085 4.224 3.139
C4H6 1-Methylcyclopropene rCH 1.087 3.427 2.340
C4H6 1-Methylcyclopropene rCC 1.476 2.271 0.795
C4H6 1-Methylcyclopropene rCH 1.087 1.841 0.754
C4H6 1-Methylcyclopropene rCH 1.098 1.790 0.692
C4H6 1-Methylcyclopropene rCH 1.098 1.770 0.672
C4H6 1-Methylcyclopropene rCH 1.070 1.512 0.442
C4H6 1-Methylcyclopropene rCC 1.515 1.101 -0.414
C4H6 1-Methylcyclopropene rCC 1.300 1.513 0.213
CH3SO2NH2 methanesulfonamide rCN 1.207 1.695 0.488
H2SO4 Sulfuric acid rOH 0.970 2.867 1.897
PF3 Phosphorus trifluoride rFP 1.561 1.680 0.119
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 1.833 0.177
NO3 Nitrogen trioxide rNO 1.238 1.346 0.108
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
CaOH Calcium monohydroxide rOCa 1.976 2.114 0.138
Na2Cl2 Disodium dichloride rNaCl 2.584 3.254 0.670
ClOOCl Dichlorine dioxide rOCl 1.704 1.574 -0.130
NaO sodium monoxide rONa 2.052 1.861 -0.191
Ar2 Argon diatomic rArAr 3.758 3.994 0.236
Ar2+ Argon diatomic cation rArAr 2.320 2.552 0.232
Si2 Silicon diatomic rSiSi 2.246 2.143 -0.104
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
B2Cl4 Diboron tetrachloride rBB 1.702 1.547 -0.155
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.286 0.246
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.085 -0.155
HSSSH trisulfane rHS 1.344 2.071 0.728
B2F4 Diboron tetrafluoride rBB 1.720 1.505 -0.215
B2F4 Diboron tetrafluoride rBF 1.317 1.441 0.124
Li2+ lithium diatomic cation rLiLi 3.112 2.966 -0.146
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
B2 Boron diatomic rBB 1.590 1.440 -0.150
CaH Calcium monohydride rCaH 2.003 2.109 0.106
CaCl calcium monochloride rClCa 2.437 2.566 0.129
AlP Aluminum monophosphide rAlP 2.400 2.223 -0.177
AlP Aluminum monophosphide rAlP 2.260 2.087 -0.173
K2 Potassium diatomic rKK 3.905 4.007 0.101
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
Al2 Aluminum diatomic rAlAl 2.701 2.515 -0.186
CaC Calcium monocarbide rCCa 2.302 2.034 -0.267
66 molecules.