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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 PBEPBE/Def2TZVPP

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 2.061 -0.922
C4H4N2O2 Uracil rNH 0.836 1.014 0.178
C4H4N2O2 Uracil rCH 0.931 1.086 0.155
C4H4N2O2 Uracil rNH 0.877 1.018 0.141
C4H4N2O2 Uracil rCH 0.957 1.090 0.133
C6H12O hexanal rCC 1.420 1.531 0.111
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.476 0.428
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.436 1.319
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.182 0.736
C4H8S Thiophene, tetrahydro- rCC 1.532 3.309 1.777
C4H8S Thiophene, tetrahydro- rCH 1.117 1.838 0.721
C4H8S Thiophene, tetrahydro- rCS 1.835 2.166 0.331
C2F4 Tetrafluoroethylene rCF 1.319 1.425 0.106
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
C3H3NO Isoxazole rCH 1.075 1.422 0.347
C2H4O3 trioxolane124 rCN 1.303 1.418 0.115
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.429 0.101
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.666 0.326
C4H10O Methyl propyl ether rCC 1.530 1.100 -0.430
C4H10O Methyl propyl ether rCH 1.099 1.415 0.316
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.634 -0.170
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.635 -0.169
CF3 Trifluoromethyl radical rCF 1.318 1.431 0.113
HOCO+ Hydrocarboxyl cation rCO 1.209 1.340 0.132
C4H6 1-Methylcyclopropene rCH 1.085 4.229 3.144
C4H6 1-Methylcyclopropene rCH 1.087 3.423 2.336
C4H6 1-Methylcyclopropene rCC 1.476 2.266 0.790
C4H6 1-Methylcyclopropene rCH 1.087 1.839 0.752
C4H6 1-Methylcyclopropene rCH 1.098 1.787 0.689
C4H6 1-Methylcyclopropene rCH 1.098 1.765 0.667
C4H6 1-Methylcyclopropene rCH 1.070 1.512 0.442
C4H6 1-Methylcyclopropene rCC 1.515 1.099 -0.416
C4H6 1-Methylcyclopropene rCC 1.300 1.512 0.212
CH3SO2NH2 methanesulfonamide rCN 1.207 1.667 0.460
H2SO4 Sulfuric acid rOH 0.970 2.872 1.902
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 1.919 0.208
AsF5 Arsenic pentafluoride rAsF 1.656 1.837 0.181
NO3 Nitrogen trioxide rNO 1.238 1.343 0.105
C2 Carbon diatomic rCC 1.243 1.365 0.122
Ne2 Neon diatomic rNeNe 3.100 2.998 -0.102
Na2Cl2 Disodium dichloride rNaCl 2.584 3.237 0.653
ClOOCl Dichlorine dioxide rOCl 1.704 1.571 -0.133
NaO sodium monoxide rONa 2.052 1.851 -0.201
Ar2+ Argon diatomic cation rArAr 2.320 2.533 0.213
Ar2 Argon diatomic rArAr 3.758 3.925 0.167
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
B2Cl4 Diboron tetrachloride rBB 1.702 1.546 -0.156
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.291 0.251
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.091 -0.149
HSSSH trisulfane rHS 1.344 2.067 0.723
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 2.959 -0.153
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
B2 Boron diatomic rBB 1.590 1.459 -0.131
SiF3 Silicon trifluoride radical rFSi 1.565 1.709 0.144
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
K2 Potassium diatomic rKK 3.905 4.042 0.137
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
Al2 Aluminum diatomic rAlAl 2.701 2.521 -0.180
63 molecules.