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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 B97D3/6-311+G(3df,2p)

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 2.067 -0.916
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
C6H12O hexanal rCC 1.420 1.531 0.111
CH2BrCl Methane, bromochloro- rCBr 1.928 1.086 -0.842
CH2BrCl Methane, bromochloro- rCCl 1.755 1.086 -0.669
CH2BrCl Methane, bromochloro- rHC 1.115 1.773 0.658
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.481 0.433
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.437 1.320
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.180 0.734
C4H8S Thiophene, tetrahydro- rCC 1.532 3.307 1.775
C4H8S Thiophene, tetrahydro- rCH 1.117 1.840 0.723
C4H8S Thiophene, tetrahydro- rCS 1.835 2.164 0.329
C2F4 Tetrafluoroethylene rCF 1.319 1.425 0.106
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
C3H3NO Isoxazole rCH 1.075 1.423 0.348
C2H4O3 trioxolane124 rCN 1.303 1.417 0.114
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 1.096 -0.434
C4H10O Methyl propyl ether rCH 1.099 1.414 0.315
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.635 -0.169
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.635 -0.169
C4H6 1-Methylcyclopropene rCH 1.085 4.219 3.134
C4H6 1-Methylcyclopropene rCH 1.087 3.415 2.328
C4H6 1-Methylcyclopropene rCC 1.476 2.261 0.785
C4H6 1-Methylcyclopropene rCH 1.087 1.830 0.743
C4H6 1-Methylcyclopropene rCH 1.098 1.781 0.683
C4H6 1-Methylcyclopropene rCH 1.098 1.760 0.662
C4H6 1-Methylcyclopropene rCH 1.070 1.506 0.436
C4H6 1-Methylcyclopropene rCC 1.515 1.095 -0.420
C4H6 1-Methylcyclopropene rCC 1.300 1.507 0.207
CH3SO2NH2 methanesulfonamide rCN 1.207 1.665 0.459
H2SO4 Sulfuric acid rOH 0.970 2.817 1.847
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 1.836 0.180
He2+ helium diatomic cation rHeHe 1.081 1.187 0.106
N2O4 Dinitrogen tetroxide rNN 1.782 1.902 0.120
LiK Lithium Potassium rLiK 3.270 3.376 0.106
NO3 Nitrogen trioxide rNO 1.238 1.343 0.106
GaP Gallium monophosphide rPGa 2.450 2.225 -0.225
Na2Cl2 Disodium dichloride rNaCl 2.584 3.256 0.672
ClOOCl Dichlorine dioxide rOCl 1.704 1.569 -0.136
NaO sodium monoxide rONa 2.052 1.860 -0.191
Ar2+ Argon diatomic cation rArAr 2.320 2.627 0.307
Ar2 Argon diatomic rArAr 3.758 3.962 0.204
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 2.293 0.253
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.090 -0.150
HSSSH trisulfane rHS 1.344 2.073 0.729
B2F4 Diboron tetrafluoride rBB 1.720 1.506 -0.214
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 1.459 -0.131
SiF3 Silicon trifluoride radical rFSi 1.565 1.709 0.144
AlP Aluminum monophosphide rAlP 2.260 2.462 0.202
AlP Aluminum monophosphide rAlP 2.400 2.233 -0.167
K2 Potassium diatomic rKK 3.905 4.088 0.183
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
Al2 Aluminum diatomic rAlAl 2.701 2.527 -0.174
66 molecules.