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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 B2PLYP=FULLultrafine/cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.968 -1.015
C6H12O hexanal rCC 1.420 1.529 0.109
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.476 0.428
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.426 1.309
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.180 0.734
C4H8S Thiophene, tetrahydro- rCC 1.532 3.308 1.776
C4H8S Thiophene, tetrahydro- rCH 1.117 1.850 0.733
C4H8S Thiophene, tetrahydro- rCS 1.835 2.167 0.332
C4H4N2 Succinonitrile rCN 1.161 4.872 3.711
C3H4N2 1H-Pyrazole rNN 1.351 4.341 2.990
C3H4N2 1H-Pyrazole rCN 1.332 4.049 2.717
C3H4N2 1H-Pyrazole rCN 1.360 3.283 1.923
C3H4N2 1H-Pyrazole rNH 1.002 2.774 1.772
C3H4N2 1H-Pyrazole rCC 1.417 3.182 1.765
C3H4N2 1H-Pyrazole rCH 1.083 2.133 1.050
C3H4N2 1H-Pyrazole rCC 1.374 2.286 0.912
C3H4N2 1H-Pyrazole rCH 1.080 1.416 0.336
C3H4N2 1H-Pyrazole rCH 1.082 1.347 0.265
C3H3NO Isoxazole rCH 1.075 1.425 0.350
C2H3N3 1H-1,2,4-Triazole rCH 1.054 1.331 0.277
C2H4O3 trioxolane124 rCN 1.303 1.412 0.109
C4H10O Methyl propyl ether rCC 1.530 1.102 -0.428
C4H10O Methyl propyl ether rCH 1.099 1.408 0.309
C6H8 1,3-Cyclohexadiene rCC 1.349 1.469 0.120
C4H6 1-Methylcyclopropene rCH 1.085 4.238 3.153
C4H6 1-Methylcyclopropene rCH 1.087 3.434 2.347
C4H6 1-Methylcyclopropene rCC 1.476 2.272 0.796
C4H6 1-Methylcyclopropene rCH 1.087 1.841 0.754
C4H6 1-Methylcyclopropene rCH 1.098 1.789 0.691
C4H6 1-Methylcyclopropene rCH 1.098 1.770 0.672
C4H6 1-Methylcyclopropene rCH 1.070 1.515 0.445
C4H6 1-Methylcyclopropene rCC 1.515 1.100 -0.415
C4H6 1-Methylcyclopropene rCC 1.300 1.516 0.216
CH3SO2NH2 methanesulfonamide rCN 1.207 1.711 0.504
HCP+ Phosphaethyne cation rCP 1.601 1.095 -0.507
ClFO3 Perchloryl fluoride rFCl 1.598 1.715 0.117
H2SO4 Sulfuric acid rOH 0.970 2.858 1.888
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
Ne2 Neon diatomic rNeNe 3.100 2.585 -0.515
Na2Cl2 Disodium dichloride rNaCl 2.584 3.232 0.648
ClOOCl Dichlorine dioxide rOCl 1.704 1.834 0.130
ClOOCl Dichlorine dioxide rOO 1.426 1.318 -0.108
NaO sodium monoxide rONa 2.052 1.932 -0.120
Ar2 Argon diatomic rArAr 3.758 4.085 0.327
Ar2+ Argon diatomic cation rArAr 2.320 2.548 0.228
ClNO2 Nitryl chloride rNCl 1.840 1.942 0.102
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.311 0.271
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.105 -0.135
HSSSH trisulfane rHS 1.344 2.098 0.754
Be2 Beryllium diatomic rBeBe 2.460 2.023 -0.437
S4 Sulfur tetramer rSS 2.155 2.664 0.509
AlP Aluminum monophosphide rAlP 2.260 2.101 -0.159
Mg2 Magnesium diatomic rMgMg 3.891 4.196 0.306
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.709 0.106
Al2 Aluminum diatomic rAlAl 2.701 2.511 -0.190
ONNO NO dimer rNN 2.236 2.054 -0.182
56 molecules.