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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
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
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
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 1.429 0.101
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
C4H10O Methyl propyl ether rCC 1.530 1.095 -0.435
C4H10O Methyl propyl ether rCH 1.099 1.411 0.312
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
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
AsF5 Arsenic pentafluoride rAsF 1.711 1.923 0.212
AsF5 Arsenic pentafluoride rAsF 1.656 1.834 0.178
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 diatomic 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
NaO sodium monoxide rONa 2.052 1.851 -0.200
Ar2 Argon diatomic rArAr 3.758 4.178 0.420
Ar2+ Argon diatomic cation rArAr 2.320 2.523 0.203
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 2.264 0.224
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.076 -0.164
HSSSH trisulfane rHS 1.344 2.071 0.727
CrH Chromium hydride rHCr 1.655 1.791 0.136
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 1.442 -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 2.400 2.212 -0.188
AlP Aluminum monophosphide rAlP 2.220 2.064 -0.156
K2 Potassium diatomic 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
CaC Calcium monocarbide rCCa 2.302 2.408 0.107
56 molecules.